tert-butyl N-[(1S)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[[4-(prop-2-enoylamino)phenyl]methyl]carbamate;N-[4-[[[(1S)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]phenyl]prop-2-enamide;methane;2,2,2-trifluoroacetaldehyde

C62H69Cl2F3N14O5 — CID 159833449

IUPACtert-butyl N-[(1S)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[[4-(prop-2-enoylamino)phenyl]methyl]carbamate;N-[4-[[[(1S)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]phenyl]prop-2-enamide;methane;2,2,2-trifluoroacetaldehyde
SMILESC.C=CC(=O)Nc1ccc(CN(C(=O)OC(C)(C)C)[C@H]2CCCC(Nc3ncc(Cl)c(-c4n[nH]c5ccccc45)n3)C2)cc1.C=CC(=O)Nc1ccc(CN[C@H]2CCCC(Nc3ncc(Cl)c(-c4n[nH]c5ccccc45)n3)C2)cc1.O=CC(F)(F)F
InChIInChI=1S/C32H36ClN7O3.C27H28ClN7O.C2HF3O.CH4/c1-5-27(41)35-21-15-13-20(14-16-21)19-40(31(42)43-32(2,3)4)23-10-8-9-22(17-23)36-30-34-18-25(33)29(37-30)28-24-11-6-7-12-26(24)38-39-28;1-2-24(36)31-18-12-10-17(11-13-18)15-29-19-6-5-7-20(14-19)32-27-30-16-22(28)26(33-27)25-21-8-3-4-9-23(21)34-35-25;3-2(4,5)1-6;/h5-7,11-16,18,22-23H,1,8-10,17,19H2,2-4H3,(H,35,41)(H,38,39)(H,34,36,37);2-4,8-13,16,19-20,29H,1,5-7,14-15H2,(H,31,36)(H,34,35)(H,30,32,33);1H;1H4/t22?,23-;19-,20?;;/m00../s1
InChIKeyNNTBADBBMGQBRL-MNMMVDQGSA-N
MW1218.23 g/mol
LogP13.65
Rot. Bonds16

About tert-butyl N-[(1S)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[[4-(prop-2-enoylamino)phenyl]methyl]carbamate;N-[4-[[[(1S)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]phenyl]prop-2-enamide;methane;2,2,2-trifluoroacetaldehyde

tert-butyl N-[(1S)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[[4-(prop-2-enoylamino)phenyl]methyl]carbamate;N-[4-[[[(1S)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]phenyl]prop-2-enamide;methane;2,2,2-trifluoroacetaldehyde (PubChem CID 159833449) has the molecular formula C62H69Cl2F3N14O5 and a molecular weight of 1218.23 g/mol. Its IUPAC name is tert-butyl N-[(1S)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[[4-(prop-2-enoylamino)phenyl]methyl]carbamate;N-[4-[[[(1S)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]phenyl]prop-2-enamide;methane;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound Nametert-butyl N-[(1S)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[[4-(prop-2-enoylamino)phenyl]methyl]carbamate;N-[4-[[[(1S)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]phenyl]prop-2-enamide;methane;2,2,2-trifluoroacetaldehyde
PubChem CID159833449
Molecular FormulaC62H69Cl2F3N14O5
Molecular Weight1218.23 g/mol
Exact Mass1216.49
IUPAC Nametert-butyl N-[(1S)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[[4-(prop-2-enoylamino)phenyl]methyl]carbamate;N-[4-[[[(1S)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]phenyl]prop-2-enamide;methane;2,2,2-trifluoroacetaldehyde
SMILESC.C=CC(=O)Nc1ccc(CN(C(=O)OC(C)(C)C)[C@H]2CCCC(Nc3ncc(Cl)c(-c4n[nH]c5ccccc45)n3)C2)cc1.C=CC(=O)Nc1ccc(CN[C@H]2CCCC(Nc3ncc(Cl)c(-c4n[nH]c5ccccc45)n3)C2)cc1.O=CC(F)(F)F
InChIInChI=1S/C32H36ClN7O3.C27H28ClN7O.C2HF3O.CH4/c1-5-27(41)35-21-15-13-20(14-16-21)19-40(31(42)43-32(2,3)4)23-10-8-9-22(17-23)36-30-34-18-25(33)29(37-30)28-24-11-6-7-12-26(24)38-39-28;1-2-24(36)31-18-12-10-17(11-13-18)15-29-19-6-5-7-20(14-19)32-27-30-16-22(28)26(33-27)25-21-8-3-4-9-23(21)34-35-25;3-2(4,5)1-6;/h5-7,11-16,18,22-23H,1,8-10,17,19H2,2-4H3,(H,35,41)(H,38,39)(H,34,36,37);2-4,8-13,16,19-20,29H,1,5-7,14-15H2,(H,31,36)(H,34,35)(H,30,32,33);1H;1H4/t22?,23-;19-,20?;;/m00../s1
InChIKeyNNTBADBBMGQBRL-MNMMVDQGSA-N
XLogP13.65
TPSA249.82 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms86
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001218.23
LogP ≤ 513.65
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl N-[(1S)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[[4-(prop-2-enoylamino)phenyl]methyl]carbamate;N-[4-[[[(1S)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]phenyl]prop-2-enamide;methane;2,2,2-trifluoroacetaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-N-[(1S,3R)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-1-[(E)-4-(dimethylamino)but-2-enoyl]-4,4-difluoropyrrolidine-2-carboxamide
CID 129306102
tert-butyl N-[2-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]anilino]-2-oxoethyl]carbamate;N-[2-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]anilino]-2-oxoethyl]-2,2,2-trifluoroacetamide;deuterioethane;2,2,2-trifluoroacetaldehyde
CID 157341529
tert-butyl N-[2-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]anilino]-2-oxoethyl]carbamate;N-[2-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]anilino]-2-oxoethyl]-2,2,2-trifluoroacetamide
CID 158029668
tert-butyl N-[4-[(1R)-1-[[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]-2,2,2-trifluoroethyl]phenyl]carbamate;cis-(1S,3R)-1-N-[(1R)-1-(4-aminophenyl)-2,2,2-trifluoroethyl]-3-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine
CID 159367094
tert-butyl N-[3-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]anilino]-3-oxopropyl]carbamate;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-3-[(2,2,2-trifluoroacetyl)amino]propanamide
CID 159612762
N-[4-[(1R)-1-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]-2,2,2-trifluoroethyl]phenyl]prop-2-enamide;cis-(1S,3R)-1-N-[(1R)-1-(4-aminophenyl)-2,2,2-trifluoroethyl]-3-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine;methane;oxolane;prop-2-enoyl chloride
CID 159818888
tert-butyl 4-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]carbamoyl]piperidine-1-carboxylate;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]piperidine-4-carboxamide;deuterioethane;2,2,2-trifluoroacetaldehyde
CID 159919103
tert-butyl N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[[5-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]-2-pyridinyl]methyl]carbamate;(E)-N-[6-[[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]-3-pyridinyl]-4-(dimethylamino)-N-methylbut-2-enamide;2,2,2-trifluoroacetaldehyde
CID 160341012
tert-butyl N-[4-[(1R)-1-[[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]-2,2,2-trifluoroethyl]phenyl]carbamate;cis-(1S,3R)-1-N-[(1R)-1-(4-aminophenyl)-2,2,2-trifluoroethyl]-3-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine;methane
CID 160407158
tert-butyl N-[(E)-4-[4-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]anilino]-4-oxobut-2-enyl]carbamate;(E)-N-[4-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]phenyl]-7,7,7-trifluoro-6-oxohept-2-enamide
CID 160473795
tert-butyl N-[2-(5-amino-2-methylanilino)-5-chloropyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate;tert-butyl N-[5-chloro-2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylanilino]pyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate;1-chloro-4-isocyanato-2-methylbenzene
CID 160728680
4-amino-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]benzamide;tert-butyl N-[4-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]carbamate;deuterioethane;2,2,2-trifluoroacetaldehyde
CID 160857456

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[[4-(prop-2-enoylamino)phenyl]methyl]carbamate;N-[4-[[[(1S)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]phenyl]prop-2-enamide;methane;2,2,2-trifluoroacetaldehyde?
The IUPAC name of tert-butyl N-[(1S)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[[4-(prop-2-enoylamino)phenyl]methyl]carbamate;N-[4-[[[(1S)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]phenyl]prop-2-enamide;methane;2,2,2-trifluoroacetaldehyde (CID 159833449) is tert-butyl N-[(1S)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[[4-(prop-2-enoylamino)phenyl]methyl]carbamate;N-[4-[[[(1S)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]phenyl]prop-2-enamide;methane;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for tert-butyl N-[(1S)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[[4-(prop-2-enoylamino)phenyl]methyl]carbamate;N-[4-[[[(1S)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]phenyl]prop-2-enamide;methane;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for tert-butyl N-[(1S)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[[4-(prop-2-enoylamino)phenyl]methyl]carbamate;N-[4-[[[(1S)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]phenyl]prop-2-enamide;methane;2,2,2-trifluoroacetaldehyde is C.C=CC(=O)Nc1ccc(CN(C(=O)OC(C)(C)C)[C@H]2CCCC(Nc3ncc(Cl)c(-c4n[nH]c5ccccc45)n3)C2)cc1.C=CC(=O)Nc1ccc(CN[C@H]2CCCC(Nc3ncc(Cl)c(-c4n[nH]c5ccccc45)n3)C2)cc1.O=CC(F)(F)F.
What is the InChIKey of tert-butyl N-[(1S)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[[4-(prop-2-enoylamino)phenyl]methyl]carbamate;N-[4-[[[(1S)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]phenyl]prop-2-enamide;methane;2,2,2-trifluoroacetaldehyde?
The InChIKey is NNTBADBBMGQBRL-MNMMVDQGSA-N. The full InChI is InChI=1S/C32H36ClN7O3.C27H28ClN7O.C2HF3O.CH4/c1-5-27(41)35-21-15-13-20(14-16-21)19-40(31(42)43-32(2,3)4)23-10-8-9-22(17-23)36-30-34-18-25(33)29(37-30)28-24-11-6-7-12-26(24)38-39-28;1-2-24(36)31-18-12-10-17(11-13-18)15-29-19-6-5-7-20(14-19)32-27-30-16-22(28)26(33-27)25-21-8-3-4-9-23(21)34-35-25;3-2(4,5)1-6;/h5-7,11-16,18,22-23H,1,8-10,17,19H2,2-4H3,(H,35,41)(H,38,39)(H,34,36,37);2-4,8-13,16,19-20,29H,1,5-7,14-15H2,(H,31,36)(H,34,35)(H,30,32,33);1H;1H4/t22?,23-;19-,20?;;/m00../s1.
What are the key properties of tert-butyl N-[(1S)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[[4-(prop-2-enoylamino)phenyl]methyl]carbamate;N-[4-[[[(1S)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]phenyl]prop-2-enamide;methane;2,2,2-trifluoroacetaldehyde?
tert-butyl N-[(1S)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[[4-(prop-2-enoylamino)phenyl]methyl]carbamate;N-[4-[[[(1S)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]phenyl]prop-2-enamide;methane;2,2,2-trifluoroacetaldehyde has a molecular weight of 1218.23 g/mol, XLogP of 13.65, 16 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[[4-(prop-2-enoylamino)phenyl]methyl]carbamate;N-[4-[[[(1S)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]phenyl]prop-2-enamide;methane;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 159833449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).