4-amino-N-[(1S,3R)-3-[[4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]benzamide;tert-butyl N-[4-[[(1S,3R)-3-[[4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]carbamate;deuterioethane;methane

C58H70N12O4 — CID 157463267

IUPAC4-amino-N-[(1S,3R)-3-[[4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]benzamide;tert-butyl N-[4-[[(1S,3R)-3-[[4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]carbamate;deuterioethane;methane
SMILESC.CC(C)(C)OC(=O)Nc1ccc(C(=O)N[C@H]2CCC[C@@H](Nc3nccc(-c4c[nH]c5ccccc45)n3)C2)cc1.Nc1ccc(C(=O)N[C@H]2CCC[C@@H](Nc3nccc(-c4c[nH]c5ccccc45)n3)C2)cc1.[2H]CC
InChIInChI=1S/C30H34N6O3.C25H26N6O.C2H6.CH4/c1-30(2,3)39-29(38)35-20-13-11-19(12-14-20)27(37)33-21-7-6-8-22(17-21)34-28-31-16-15-26(36-28)24-18-32-25-10-5-4-9-23(24)25;26-17-10-8-16(9-11-17)24(32)29-18-4-3-5-19(14-18)30-25-27-13-12-23(31-25)21-15-28-22-7-2-1-6-20(21)22;1-2;/h4-5,9-16,18,21-22,32H,6-8,17H2,1-3H3,(H,33,37)(H,35,38)(H,31,34,36);1-2,6-13,15,18-19,28H,3-5,14,26H2,(H,29,32)(H,27,30,31);1-2H3;1H4/t21-,22+;18-,19+;;/m00../s1/i;;1D;
InChIKeyBUEHDTCKBDHBQR-XPEJFQJKSA-N
MW1000.28 g/mol
LogP12.15
Rot. Bonds11

About 4-amino-N-[(1S,3R)-3-[[4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]benzamide;tert-butyl N-[4-[[(1S,3R)-3-[[4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]carbamate;deuterioethane;methane

4-amino-N-[(1S,3R)-3-[[4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]benzamide;tert-butyl N-[4-[[(1S,3R)-3-[[4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]carbamate;deuterioethane;methane (PubChem CID 157463267) has the molecular formula C58H70N12O4 and a molecular weight of 1000.28 g/mol. Its IUPAC name is 4-amino-N-[(1S,3R)-3-[[4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]benzamide;tert-butyl N-[4-[[(1S,3R)-3-[[4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]carbamate;deuterioethane;methane.

Molecular Properties

Compound Name4-amino-N-[(1S,3R)-3-[[4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]benzamide;tert-butyl N-[4-[[(1S,3R)-3-[[4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]carbamate;deuterioethane;methane
PubChem CID157463267
Molecular FormulaC58H70N12O4
Molecular Weight1000.28 g/mol
Exact Mass999.57
IUPAC Name4-amino-N-[(1S,3R)-3-[[4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]benzamide;tert-butyl N-[4-[[(1S,3R)-3-[[4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]carbamate;deuterioethane;methane
SMILESC.CC(C)(C)OC(=O)Nc1ccc(C(=O)N[C@H]2CCC[C@@H](Nc3nccc(-c4c[nH]c5ccccc45)n3)C2)cc1.Nc1ccc(C(=O)N[C@H]2CCC[C@@H](Nc3nccc(-c4c[nH]c5ccccc45)n3)C2)cc1.[2H]CC
InChIInChI=1S/C30H34N6O3.C25H26N6O.C2H6.CH4/c1-30(2,3)39-29(38)35-20-13-11-19(12-14-20)27(37)33-21-7-6-8-22(17-21)34-28-31-16-15-26(36-28)24-18-32-25-10-5-4-9-23(24)25;26-17-10-8-16(9-11-17)24(32)29-18-4-3-5-19(14-18)30-25-27-13-12-23(31-25)21-15-28-22-7-2-1-6-20(21)22;1-2;/h4-5,9-16,18,21-22,32H,6-8,17H2,1-3H3,(H,33,37)(H,35,38)(H,31,34,36);1-2,6-13,15,18-19,28H,3-5,14,26H2,(H,29,32)(H,27,30,31);1-2H3;1H4/t21-,22+;18-,19+;;/m00../s1/i;;1D;
InChIKeyBUEHDTCKBDHBQR-XPEJFQJKSA-N
XLogP12.15
TPSA229.75 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms74
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001000.28
LogP ≤ 512.15
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 4-amino-N-[(1S,3R)-3-[[4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]benzamide;tert-butyl N-[4-[[(1S,3R)-3-[[4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]carbamate;deuterioethane;methane with MolForge

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Related Compounds

Thz1
CID 73602827
Thz531
CID 118025540
(E)-N-(3-((6-(1H-Indol-3-yl)pyrimidin-4-yl)amino)phenyl)-4-(4-(dimethylamino)but-2-enamido)benzamide
CID 134451950
(2S)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[(5-oxo-5-phenylpentanoyl)amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanamide
CID 44394624
5-(2-aminopyrimidin-4-yl)-N-[6-[[1-[[6-[[5-carbamimidamido-1-[[5-carbamimidamido-1-[[5-carbamimidamido-1-[[5-carbamimidamido-1-[[5-carbamimidamido-1-[[5-carbamimidamido-1-[(1,6-diamino-1-oxohexan-2-yl)amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-6-oxohexyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]selenophene-2-carboxamide
CID 168287819
N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide
CID 91754660
(E)-N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide
CID 118025416
(S,E)-N-(4-(3-((5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl)amino)piperidine-1-carbonyl)phenyl)-4-(dimethylamino)but-2-enamide
CID 118033814
2-[(5-acetyl-2-pyridinyl)amino]-N-[2-(2-methyl-1H-indol-3-yl)ethyl]pyrimidine-5-carboxamide
CID 155534251
N-[(2S)-1-(methoxyamino)-1-oxo-3-(N-pyridin-2-ylanilino)propan-2-yl]-2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carboxamide
CID 9893364
YL5084
CID 153610906
4-(dimethylamino)-N-[4-[(3S)-3-[[4-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]butanamide
CID 154929903

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(1S,3R)-3-[[4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]benzamide;tert-butyl N-[4-[[(1S,3R)-3-[[4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]carbamate;deuterioethane;methane?
The IUPAC name of 4-amino-N-[(1S,3R)-3-[[4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]benzamide;tert-butyl N-[4-[[(1S,3R)-3-[[4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]carbamate;deuterioethane;methane (CID 157463267) is 4-amino-N-[(1S,3R)-3-[[4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]benzamide;tert-butyl N-[4-[[(1S,3R)-3-[[4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]carbamate;deuterioethane;methane.
What is the SMILES notation for 4-amino-N-[(1S,3R)-3-[[4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]benzamide;tert-butyl N-[4-[[(1S,3R)-3-[[4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]carbamate;deuterioethane;methane?
The canonical SMILES for 4-amino-N-[(1S,3R)-3-[[4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]benzamide;tert-butyl N-[4-[[(1S,3R)-3-[[4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]carbamate;deuterioethane;methane is C.CC(C)(C)OC(=O)Nc1ccc(C(=O)N[C@H]2CCC[C@@H](Nc3nccc(-c4c[nH]c5ccccc45)n3)C2)cc1.Nc1ccc(C(=O)N[C@H]2CCC[C@@H](Nc3nccc(-c4c[nH]c5ccccc45)n3)C2)cc1.[2H]CC.
What is the InChIKey of 4-amino-N-[(1S,3R)-3-[[4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]benzamide;tert-butyl N-[4-[[(1S,3R)-3-[[4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]carbamate;deuterioethane;methane?
The InChIKey is BUEHDTCKBDHBQR-XPEJFQJKSA-N. The full InChI is InChI=1S/C30H34N6O3.C25H26N6O.C2H6.CH4/c1-30(2,3)39-29(38)35-20-13-11-19(12-14-20)27(37)33-21-7-6-8-22(17-21)34-28-31-16-15-26(36-28)24-18-32-25-10-5-4-9-23(24)25;26-17-10-8-16(9-11-17)24(32)29-18-4-3-5-19(14-18)30-25-27-13-12-23(31-25)21-15-28-22-7-2-1-6-20(21)22;1-2;/h4-5,9-16,18,21-22,32H,6-8,17H2,1-3H3,(H,33,37)(H,35,38)(H,31,34,36);1-2,6-13,15,18-19,28H,3-5,14,26H2,(H,29,32)(H,27,30,31);1-2H3;1H4/t21-,22+;18-,19+;;/m00../s1/i;;1D;.
What are the key properties of 4-amino-N-[(1S,3R)-3-[[4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]benzamide;tert-butyl N-[4-[[(1S,3R)-3-[[4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]carbamate;deuterioethane;methane?
4-amino-N-[(1S,3R)-3-[[4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]benzamide;tert-butyl N-[4-[[(1S,3R)-3-[[4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]carbamate;deuterioethane;methane has a molecular weight of 1000.28 g/mol, XLogP of 12.15, 11 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(1S,3R)-3-[[4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]benzamide;tert-butyl N-[4-[[(1S,3R)-3-[[4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]carbamate;deuterioethane;methane is sourced from PubChem (CID 157463267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).