4-amino-N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]cyclohexane-1-carboxamide;tert-butyl N-[4-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]carbamoyl]cyclohexyl]carbamate;hydrochloride

C55H59Cl3N12O4 — CID 157230523

IUPAC4-amino-N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]cyclohexane-1-carboxamide;tert-butyl N-[4-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]carbamoyl]cyclohexyl]carbamate;hydrochloride
SMILESCC(C)(C)OC(=O)NC1CCC(C(=O)Nc2cccc(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)c2)CC1.Cl.NC1CCC(C(=O)Nc2cccc(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)c2)CC1
InChIInChI=1S/C30H33ClN6O3.C25H25ClN6O.ClH/c1-30(2,3)40-29(39)36-19-13-11-18(12-14-19)27(38)34-20-7-6-8-21(15-20)35-28-33-17-24(31)26(37-28)23-16-32-25-10-5-4-9-22(23)25;26-21-14-29-25(32-23(21)20-13-28-22-7-2-1-6-19(20)22)31-18-5-3-4-17(12-18)30-24(33)15-8-10-16(27)11-9-15;/h4-10,15-19,32H,11-14H2,1-3H3,(H,34,38)(H,36,39)(H,33,35,37);1-7,12-16,28H,8-11,27H2,(H,30,33)(H,29,31,32);1H
InChIKeyTXNIMBNYIWCJHM-UHFFFAOYSA-N
MW1058.52 g/mol
LogP12.94
Rot. Bonds11

About 4-amino-N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]cyclohexane-1-carboxamide;tert-butyl N-[4-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]carbamoyl]cyclohexyl]carbamate;hydrochloride

4-amino-N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]cyclohexane-1-carboxamide;tert-butyl N-[4-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]carbamoyl]cyclohexyl]carbamate;hydrochloride (PubChem CID 157230523) has the molecular formula C55H59Cl3N12O4 and a molecular weight of 1058.52 g/mol. Its IUPAC name is 4-amino-N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]cyclohexane-1-carboxamide;tert-butyl N-[4-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]carbamoyl]cyclohexyl]carbamate;hydrochloride.

Molecular Properties

Compound Name4-amino-N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]cyclohexane-1-carboxamide;tert-butyl N-[4-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]carbamoyl]cyclohexyl]carbamate;hydrochloride
PubChem CID157230523
Molecular FormulaC55H59Cl3N12O4
Molecular Weight1058.52 g/mol
Exact Mass1056.38
IUPAC Name4-amino-N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]cyclohexane-1-carboxamide;tert-butyl N-[4-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]carbamoyl]cyclohexyl]carbamate;hydrochloride
SMILESCC(C)(C)OC(=O)NC1CCC(C(=O)Nc2cccc(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)c2)CC1.Cl.NC1CCC(C(=O)Nc2cccc(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)c2)CC1
InChIInChI=1S/C30H33ClN6O3.C25H25ClN6O.ClH/c1-30(2,3)40-29(39)36-19-13-11-18(12-14-19)27(38)34-20-7-6-8-21(15-20)35-28-33-17-24(31)26(37-28)23-16-32-25-10-5-4-9-22(23)25;26-21-14-29-25(32-23(21)20-13-28-22-7-2-1-6-19(20)22)31-18-5-3-4-17(12-18)30-24(33)15-8-10-16(27)11-9-15;/h4-10,15-19,32H,11-14H2,1-3H3,(H,34,38)(H,36,39)(H,33,35,37);1-7,12-16,28H,8-11,27H2,(H,30,33)(H,29,31,32);1H
InChIKeyTXNIMBNYIWCJHM-UHFFFAOYSA-N
XLogP12.94
TPSA229.75 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms74
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001058.52
LogP ≤ 512.94
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Analyze 4-amino-N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]cyclohexane-1-carboxamide;tert-butyl N-[4-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]carbamoyl]cyclohexyl]carbamate;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]cyclohexane-1-carboxamide;tert-butyl N-[4-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]carbamoyl]cyclohexyl]carbamate;hydrochloride?
The IUPAC name of 4-amino-N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]cyclohexane-1-carboxamide;tert-butyl N-[4-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]carbamoyl]cyclohexyl]carbamate;hydrochloride (CID 157230523) is 4-amino-N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]cyclohexane-1-carboxamide;tert-butyl N-[4-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]carbamoyl]cyclohexyl]carbamate;hydrochloride.
What is the SMILES notation for 4-amino-N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]cyclohexane-1-carboxamide;tert-butyl N-[4-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]carbamoyl]cyclohexyl]carbamate;hydrochloride?
The canonical SMILES for 4-amino-N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]cyclohexane-1-carboxamide;tert-butyl N-[4-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]carbamoyl]cyclohexyl]carbamate;hydrochloride is CC(C)(C)OC(=O)NC1CCC(C(=O)Nc2cccc(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)c2)CC1.Cl.NC1CCC(C(=O)Nc2cccc(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)c2)CC1.
What is the InChIKey of 4-amino-N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]cyclohexane-1-carboxamide;tert-butyl N-[4-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]carbamoyl]cyclohexyl]carbamate;hydrochloride?
The InChIKey is TXNIMBNYIWCJHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClN6O3.C25H25ClN6O.ClH/c1-30(2,3)40-29(39)36-19-13-11-18(12-14-19)27(38)34-20-7-6-8-21(15-20)35-28-33-17-24(31)26(37-28)23-16-32-25-10-5-4-9-22(23)25;26-21-14-29-25(32-23(21)20-13-28-22-7-2-1-6-19(20)22)31-18-5-3-4-17(12-18)30-24(33)15-8-10-16(27)11-9-15;/h4-10,15-19,32H,11-14H2,1-3H3,(H,34,38)(H,36,39)(H,33,35,37);1-7,12-16,28H,8-11,27H2,(H,30,33)(H,29,31,32);1H.
What are the key properties of 4-amino-N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]cyclohexane-1-carboxamide;tert-butyl N-[4-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]carbamoyl]cyclohexyl]carbamate;hydrochloride?
4-amino-N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]cyclohexane-1-carboxamide;tert-butyl N-[4-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]carbamoyl]cyclohexyl]carbamate;hydrochloride has a molecular weight of 1058.52 g/mol, XLogP of 12.94, 11 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]cyclohexane-1-carboxamide;tert-butyl N-[4-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]carbamoyl]cyclohexyl]carbamate;hydrochloride is sourced from PubChem (CID 157230523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).