4-amino-N-[(1S,3R)-3-[(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]benzamide;tert-butyl N-[4-[[(1S,3R)-3-[(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]carbamoyl]phenyl]carbamate;hydrochloride

C49H55Cl3N12O4 — CID 157297780

IUPAC4-amino-N-[(1S,3R)-3-[(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]benzamide;tert-butyl N-[4-[[(1S,3R)-3-[(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]carbamoyl]phenyl]carbamate;hydrochloride
SMILESCC(C)(C)OC(=O)Nc1ccc(C(=O)N[C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4cccnc4)n3)C2)cc1.Cl.Nc1ccc(C(=O)N[C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4cccnc4)n3)C2)cc1
InChIInChI=1S/C27H31ClN6O3.C22H23ClN6O.ClH/c1-27(2,3)37-26(36)33-19-11-9-17(10-12-19)24(35)31-20-7-4-8-21(14-20)32-25-30-16-22(28)23(34-25)18-6-5-13-29-15-18;23-19-13-26-22(29-20(19)15-3-2-10-25-12-15)28-18-5-1-4-17(11-18)27-21(30)14-6-8-16(24)9-7-14;/h5-6,9-13,15-16,20-21H,4,7-8,14H2,1-3H3,(H,31,35)(H,33,36)(H,30,32,34);2-3,6-10,12-13,17-18H,1,4-5,11,24H2,(H,27,30)(H,26,28,29);1H/t20-,21+;17-,18+;/m00./s1
InChIKeyGDRZYZXTHPPGAY-ZHEXIRTQSA-N
MW982.42 g/mol
LogP10.04
Rot. Bonds11

About 4-amino-N-[(1S,3R)-3-[(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]benzamide;tert-butyl N-[4-[[(1S,3R)-3-[(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]carbamoyl]phenyl]carbamate;hydrochloride

4-amino-N-[(1S,3R)-3-[(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]benzamide;tert-butyl N-[4-[[(1S,3R)-3-[(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]carbamoyl]phenyl]carbamate;hydrochloride (PubChem CID 157297780) has the molecular formula C49H55Cl3N12O4 and a molecular weight of 982.42 g/mol. Its IUPAC name is 4-amino-N-[(1S,3R)-3-[(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]benzamide;tert-butyl N-[4-[[(1S,3R)-3-[(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]carbamoyl]phenyl]carbamate;hydrochloride.

Molecular Properties

Compound Name4-amino-N-[(1S,3R)-3-[(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]benzamide;tert-butyl N-[4-[[(1S,3R)-3-[(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]carbamoyl]phenyl]carbamate;hydrochloride
PubChem CID157297780
Molecular FormulaC49H55Cl3N12O4
Molecular Weight982.42 g/mol
Exact Mass980.35
IUPAC Name4-amino-N-[(1S,3R)-3-[(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]benzamide;tert-butyl N-[4-[[(1S,3R)-3-[(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]carbamoyl]phenyl]carbamate;hydrochloride
SMILESCC(C)(C)OC(=O)Nc1ccc(C(=O)N[C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4cccnc4)n3)C2)cc1.Cl.Nc1ccc(C(=O)N[C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4cccnc4)n3)C2)cc1
InChIInChI=1S/C27H31ClN6O3.C22H23ClN6O.ClH/c1-27(2,3)37-26(36)33-19-11-9-17(10-12-19)24(35)31-20-7-4-8-21(14-20)32-25-30-16-22(28)23(34-25)18-6-5-13-29-15-18;23-19-13-26-22(29-20(19)15-3-2-10-25-12-15)28-18-5-1-4-17(11-18)27-21(30)14-6-8-16(24)9-7-14;/h5-6,9-13,15-16,20-21H,4,7-8,14H2,1-3H3,(H,31,35)(H,33,36)(H,30,32,34);2-3,6-10,12-13,17-18H,1,4-5,11,24H2,(H,27,30)(H,26,28,29);1H/t20-,21+;17-,18+;/m00./s1
InChIKeyGDRZYZXTHPPGAY-ZHEXIRTQSA-N
XLogP10.04
TPSA223.95 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms68
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500982.42
LogP ≤ 510.04
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 4-amino-N-[(1S,3R)-3-[(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]benzamide;tert-butyl N-[4-[[(1S,3R)-3-[(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]carbamoyl]phenyl]carbamate;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(1S,3R)-3-[(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]benzamide;tert-butyl N-[4-[[(1S,3R)-3-[(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]carbamoyl]phenyl]carbamate;hydrochloride?
The IUPAC name of 4-amino-N-[(1S,3R)-3-[(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]benzamide;tert-butyl N-[4-[[(1S,3R)-3-[(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]carbamoyl]phenyl]carbamate;hydrochloride (CID 157297780) is 4-amino-N-[(1S,3R)-3-[(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]benzamide;tert-butyl N-[4-[[(1S,3R)-3-[(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]carbamoyl]phenyl]carbamate;hydrochloride.
What is the SMILES notation for 4-amino-N-[(1S,3R)-3-[(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]benzamide;tert-butyl N-[4-[[(1S,3R)-3-[(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]carbamoyl]phenyl]carbamate;hydrochloride?
The canonical SMILES for 4-amino-N-[(1S,3R)-3-[(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]benzamide;tert-butyl N-[4-[[(1S,3R)-3-[(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]carbamoyl]phenyl]carbamate;hydrochloride is CC(C)(C)OC(=O)Nc1ccc(C(=O)N[C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4cccnc4)n3)C2)cc1.Cl.Nc1ccc(C(=O)N[C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4cccnc4)n3)C2)cc1.
What is the InChIKey of 4-amino-N-[(1S,3R)-3-[(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]benzamide;tert-butyl N-[4-[[(1S,3R)-3-[(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]carbamoyl]phenyl]carbamate;hydrochloride?
The InChIKey is GDRZYZXTHPPGAY-ZHEXIRTQSA-N. The full InChI is InChI=1S/C27H31ClN6O3.C22H23ClN6O.ClH/c1-27(2,3)37-26(36)33-19-11-9-17(10-12-19)24(35)31-20-7-4-8-21(14-20)32-25-30-16-22(28)23(34-25)18-6-5-13-29-15-18;23-19-13-26-22(29-20(19)15-3-2-10-25-12-15)28-18-5-1-4-17(11-18)27-21(30)14-6-8-16(24)9-7-14;/h5-6,9-13,15-16,20-21H,4,7-8,14H2,1-3H3,(H,31,35)(H,33,36)(H,30,32,34);2-3,6-10,12-13,17-18H,1,4-5,11,24H2,(H,27,30)(H,26,28,29);1H/t20-,21+;17-,18+;/m00./s1.
What are the key properties of 4-amino-N-[(1S,3R)-3-[(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]benzamide;tert-butyl N-[4-[[(1S,3R)-3-[(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]carbamoyl]phenyl]carbamate;hydrochloride?
4-amino-N-[(1S,3R)-3-[(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]benzamide;tert-butyl N-[4-[[(1S,3R)-3-[(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]carbamoyl]phenyl]carbamate;hydrochloride has a molecular weight of 982.42 g/mol, XLogP of 10.04, 11 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(1S,3R)-3-[(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]benzamide;tert-butyl N-[4-[[(1S,3R)-3-[(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]carbamoyl]phenyl]carbamate;hydrochloride is sourced from PubChem (CID 157297780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).