tert-butyl N-[(4-aminophenyl)methyl]-N-[(1S)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamate;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;methane;prop-2-enoyl chloride

C65H77Cl3N14O6 — CID 159051566

IUPACtert-butyl N-[(4-aminophenyl)methyl]-N-[(1S)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamate;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;methane;prop-2-enoyl chloride
SMILESC.C=CC(=O)Cl.C=CC(=O)Nc1ccc(CN(C(=O)OC(C)(C)C)[C@H]2CCCC(Nc3ncc(Cl)c(-c4n[nH]c5ccccc45)n3)C2)cc1.CC(C)(C)OC(=O)N(Cc1ccc(N)cc1)[C@H]1CCCC(Nc2ncc(Cl)c(-c3n[nH]c4ccccc34)n2)C1
InChIInChI=1S/C32H36ClN7O3.C29H34ClN7O2.C3H3ClO.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;1-29(2,3)39-28(38)37(17-18-11-13-19(31)14-12-18)21-8-6-7-20(15-21)33-27-32-16-23(30)26(34-27)25-22-9-4-5-10-24(22)35-36-25;1-2-3(4)5;/h5-7,11-16,18,22-23H,1,8-10,17,19H2,2-4H3,(H,35,41)(H,38,39)(H,34,36,37);4-5,9-14,16,20-21H,6-8,15,17,31H2,1-3H3,(H,35,36)(H,32,33,34);2H,1H2;1H4/t22?,23-;20?,21-;;/m00../s1
InChIKeyJXIFGVASMGIKEF-DBGYTZPUSA-N
MW1256.78 g/mol
LogP14.95
Rot. Bonds15

About tert-butyl N-[(4-aminophenyl)methyl]-N-[(1S)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamate;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;methane;prop-2-enoyl chloride

tert-butyl N-[(4-aminophenyl)methyl]-N-[(1S)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamate;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;methane;prop-2-enoyl chloride (PubChem CID 159051566) has the molecular formula C65H77Cl3N14O6 and a molecular weight of 1256.78 g/mol. Its IUPAC name is tert-butyl N-[(4-aminophenyl)methyl]-N-[(1S)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamate;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;methane;prop-2-enoyl chloride.

Molecular Properties

Compound Nametert-butyl N-[(4-aminophenyl)methyl]-N-[(1S)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamate;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;methane;prop-2-enoyl chloride
PubChem CID159051566
Molecular FormulaC65H77Cl3N14O6
Molecular Weight1256.78 g/mol
Exact Mass1254.52
IUPAC Nametert-butyl N-[(4-aminophenyl)methyl]-N-[(1S)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamate;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;methane;prop-2-enoyl chloride
SMILESC.C=CC(=O)Cl.C=CC(=O)Nc1ccc(CN(C(=O)OC(C)(C)C)[C@H]2CCCC(Nc3ncc(Cl)c(-c4n[nH]c5ccccc45)n3)C2)cc1.CC(C)(C)OC(=O)N(Cc1ccc(N)cc1)[C@H]1CCCC(Nc2ncc(Cl)c(-c3n[nH]c4ccccc34)n2)C1
InChIInChI=1S/C32H36ClN7O3.C29H34ClN7O2.C3H3ClO.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;1-29(2,3)39-28(38)37(17-18-11-13-19(31)14-12-18)21-8-6-7-20(15-21)33-27-32-16-23(30)26(34-27)25-22-9-4-5-10-24(22)35-36-25;1-2-3(4)5;/h5-7,11-16,18,22-23H,1,8-10,17,19H2,2-4H3,(H,35,41)(H,38,39)(H,34,36,37);4-5,9-14,16,20-21H,6-8,15,17,31H2,1-3H3,(H,35,36)(H,32,33,34);2H,1H2;1H4/t22?,23-;20?,21-;;/m00../s1
InChIKeyJXIFGVASMGIKEF-DBGYTZPUSA-N
XLogP14.95
TPSA264.25 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms88
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001256.78
LogP ≤ 514.95
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl N-[(4-aminophenyl)methyl]-N-[(1S)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamate;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;methane;prop-2-enoyl chloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4-aminophenyl)methyl]-N-[(1S)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamate;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;methane;prop-2-enoyl chloride?
The IUPAC name of tert-butyl N-[(4-aminophenyl)methyl]-N-[(1S)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamate;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;methane;prop-2-enoyl chloride (CID 159051566) is tert-butyl N-[(4-aminophenyl)methyl]-N-[(1S)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamate;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;methane;prop-2-enoyl chloride.
What is the SMILES notation for tert-butyl N-[(4-aminophenyl)methyl]-N-[(1S)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamate;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;methane;prop-2-enoyl chloride?
The canonical SMILES for tert-butyl N-[(4-aminophenyl)methyl]-N-[(1S)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamate;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;methane;prop-2-enoyl chloride is C.C=CC(=O)Cl.C=CC(=O)Nc1ccc(CN(C(=O)OC(C)(C)C)[C@H]2CCCC(Nc3ncc(Cl)c(-c4n[nH]c5ccccc45)n3)C2)cc1.CC(C)(C)OC(=O)N(Cc1ccc(N)cc1)[C@H]1CCCC(Nc2ncc(Cl)c(-c3n[nH]c4ccccc34)n2)C1.
What is the InChIKey of tert-butyl N-[(4-aminophenyl)methyl]-N-[(1S)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamate;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;methane;prop-2-enoyl chloride?
The InChIKey is JXIFGVASMGIKEF-DBGYTZPUSA-N. The full InChI is InChI=1S/C32H36ClN7O3.C29H34ClN7O2.C3H3ClO.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;1-29(2,3)39-28(38)37(17-18-11-13-19(31)14-12-18)21-8-6-7-20(15-21)33-27-32-16-23(30)26(34-27)25-22-9-4-5-10-24(22)35-36-25;1-2-3(4)5;/h5-7,11-16,18,22-23H,1,8-10,17,19H2,2-4H3,(H,35,41)(H,38,39)(H,34,36,37);4-5,9-14,16,20-21H,6-8,15,17,31H2,1-3H3,(H,35,36)(H,32,33,34);2H,1H2;1H4/t22?,23-;20?,21-;;/m00../s1.
What are the key properties of tert-butyl N-[(4-aminophenyl)methyl]-N-[(1S)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamate;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;methane;prop-2-enoyl chloride?
tert-butyl N-[(4-aminophenyl)methyl]-N-[(1S)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamate;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;methane;prop-2-enoyl chloride has a molecular weight of 1256.78 g/mol, XLogP of 14.95, 15 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4-aminophenyl)methyl]-N-[(1S)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamate;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;methane;prop-2-enoyl chloride is sourced from PubChem (CID 159051566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).