benzyl 4-[2-[(1R,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]ethyl]piperidine-1-carboxylate;5-chloro-4-(1H-indol-3-yl)-N-[(1R,3R)-3-(2-piperidin-4-ylethyl)cyclohexyl]pyrimidin-2-amine

C58H70Cl2N10O2 — CID 157063728

IUPACbenzyl 4-[2-[(1R,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]ethyl]piperidine-1-carboxylate;5-chloro-4-(1H-indol-3-yl)-N-[(1R,3R)-3-(2-piperidin-4-ylethyl)cyclohexyl]pyrimidin-2-amine
SMILESClc1cnc(N[C@@H]2CCC[C@H](CCC3CCNCC3)C2)nc1-c1c[nH]c2ccccc12.O=C(OCc1ccccc1)N1CCC(CC[C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)CC1
InChIInChI=1S/C33H38ClN5O2.C25H32ClN5/c34-29-21-36-32(38-31(29)28-20-35-30-12-5-4-11-27(28)30)37-26-10-6-9-24(19-26)14-13-23-15-17-39(18-16-23)33(40)41-22-25-7-2-1-3-8-25;26-22-16-29-25(31-24(22)21-15-28-23-7-2-1-6-20(21)23)30-19-5-3-4-18(14-19)9-8-17-10-12-27-13-11-17/h1-5,7-8,11-12,20-21,23-24,26,35H,6,9-10,13-19,22H2,(H,36,37,38);1-2,6-7,15-19,27-28H,3-5,8-14H2,(H,29,30,31)/t24-,26-;18-,19-/m11/s1
InChIKeyABPYVPWPTXNLSG-KWDJZJSKSA-N
MW1010.17 g/mol
LogP14.11
Rot. Bonds14

About benzyl 4-[2-[(1R,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]ethyl]piperidine-1-carboxylate;5-chloro-4-(1H-indol-3-yl)-N-[(1R,3R)-3-(2-piperidin-4-ylethyl)cyclohexyl]pyrimidin-2-amine

benzyl 4-[2-[(1R,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]ethyl]piperidine-1-carboxylate;5-chloro-4-(1H-indol-3-yl)-N-[(1R,3R)-3-(2-piperidin-4-ylethyl)cyclohexyl]pyrimidin-2-amine (PubChem CID 157063728) has the molecular formula C58H70Cl2N10O2 and a molecular weight of 1010.17 g/mol. Its IUPAC name is benzyl 4-[2-[(1R,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]ethyl]piperidine-1-carboxylate;5-chloro-4-(1H-indol-3-yl)-N-[(1R,3R)-3-(2-piperidin-4-ylethyl)cyclohexyl]pyrimidin-2-amine.

Molecular Properties

Compound Namebenzyl 4-[2-[(1R,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]ethyl]piperidine-1-carboxylate;5-chloro-4-(1H-indol-3-yl)-N-[(1R,3R)-3-(2-piperidin-4-ylethyl)cyclohexyl]pyrimidin-2-amine
PubChem CID157063728
Molecular FormulaC58H70Cl2N10O2
Molecular Weight1010.17 g/mol
Exact Mass1008.51
IUPAC Namebenzyl 4-[2-[(1R,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]ethyl]piperidine-1-carboxylate;5-chloro-4-(1H-indol-3-yl)-N-[(1R,3R)-3-(2-piperidin-4-ylethyl)cyclohexyl]pyrimidin-2-amine
SMILESClc1cnc(N[C@@H]2CCC[C@H](CCC3CCNCC3)C2)nc1-c1c[nH]c2ccccc12.O=C(OCc1ccccc1)N1CCC(CC[C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)CC1
InChIInChI=1S/C33H38ClN5O2.C25H32ClN5/c34-29-21-36-32(38-31(29)28-20-35-30-12-5-4-11-27(28)30)37-26-10-6-9-24(19-26)14-13-23-15-17-39(18-16-23)33(40)41-22-25-7-2-1-3-8-25;26-22-16-29-25(31-24(22)21-15-28-23-7-2-1-6-20(21)23)30-19-5-3-4-18(14-19)9-8-17-10-12-27-13-11-17/h1-5,7-8,11-12,20-21,23-24,26,35H,6,9-10,13-19,22H2,(H,36,37,38);1-2,6-7,15-19,27-28H,3-5,8-14H2,(H,29,30,31)/t24-,26-;18-,19-/m11/s1
InChIKeyABPYVPWPTXNLSG-KWDJZJSKSA-N
XLogP14.11
TPSA148.77 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001010.17
LogP ≤ 514.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze benzyl 4-[2-[(1R,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]ethyl]piperidine-1-carboxylate;5-chloro-4-(1H-indol-3-yl)-N-[(1R,3R)-3-(2-piperidin-4-ylethyl)cyclohexyl]pyrimidin-2-amine with MolForge

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Related Compounds

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 4-[[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-hydroxycyclohexyl]methyl]piperazine-1-carboxylate;(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-(piperazin-1-ylmethyl)cyclohexan-1-ol;2,2,2-trifluoroacetic acid
CID 161297894
(2-chlorophenyl)methyl 4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate
CID 16679459
benzyl 4-[5-[2-(1H-indol-4-ylamino)pyrimidin-4-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 18697933
[5-(2-methyl-4-pyridinyl)pyrimidin-2-yl] 4-[5-chloro-3-(methoxymethyl)-1H-indol-2-yl]piperazine-1-carboxylate
CID 22710689
Benzyl 2-benzyl-4-[[8-chloro-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]methyl]piperidine-1-carboxylate
CID 53629032
benzyl 1-(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)spiro[2H-indole-3,4'-piperidine]-1'-carboxylate
CID 68978357
Benzyl 2-benzyl-4-[(8-chloroimidazo[1,5-a]pyrazin-3-yl)-(2-phenylquinolin-7-yl)methyl]piperidine-1-carboxylate
CID 87102507
benzyl N-[4-[[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]amino]cyclohexyl]carbamate
CID 87192357
N-[4-[(3-aminophenyl)methoxy]cyclohexyl]-5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine
CID 118025270
benzyl 3-amino-5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 118025347
N-[3-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]oxymethyl]phenyl]prop-2-enamide
CID 118025494

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[2-[(1R,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]ethyl]piperidine-1-carboxylate;5-chloro-4-(1H-indol-3-yl)-N-[(1R,3R)-3-(2-piperidin-4-ylethyl)cyclohexyl]pyrimidin-2-amine?
The IUPAC name of benzyl 4-[2-[(1R,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]ethyl]piperidine-1-carboxylate;5-chloro-4-(1H-indol-3-yl)-N-[(1R,3R)-3-(2-piperidin-4-ylethyl)cyclohexyl]pyrimidin-2-amine (CID 157063728) is benzyl 4-[2-[(1R,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]ethyl]piperidine-1-carboxylate;5-chloro-4-(1H-indol-3-yl)-N-[(1R,3R)-3-(2-piperidin-4-ylethyl)cyclohexyl]pyrimidin-2-amine.
What is the SMILES notation for benzyl 4-[2-[(1R,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]ethyl]piperidine-1-carboxylate;5-chloro-4-(1H-indol-3-yl)-N-[(1R,3R)-3-(2-piperidin-4-ylethyl)cyclohexyl]pyrimidin-2-amine?
The canonical SMILES for benzyl 4-[2-[(1R,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]ethyl]piperidine-1-carboxylate;5-chloro-4-(1H-indol-3-yl)-N-[(1R,3R)-3-(2-piperidin-4-ylethyl)cyclohexyl]pyrimidin-2-amine is Clc1cnc(N[C@@H]2CCC[C@H](CCC3CCNCC3)C2)nc1-c1c[nH]c2ccccc12.O=C(OCc1ccccc1)N1CCC(CC[C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)CC1.
What is the InChIKey of benzyl 4-[2-[(1R,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]ethyl]piperidine-1-carboxylate;5-chloro-4-(1H-indol-3-yl)-N-[(1R,3R)-3-(2-piperidin-4-ylethyl)cyclohexyl]pyrimidin-2-amine?
The InChIKey is ABPYVPWPTXNLSG-KWDJZJSKSA-N. The full InChI is InChI=1S/C33H38ClN5O2.C25H32ClN5/c34-29-21-36-32(38-31(29)28-20-35-30-12-5-4-11-27(28)30)37-26-10-6-9-24(19-26)14-13-23-15-17-39(18-16-23)33(40)41-22-25-7-2-1-3-8-25;26-22-16-29-25(31-24(22)21-15-28-23-7-2-1-6-20(21)23)30-19-5-3-4-18(14-19)9-8-17-10-12-27-13-11-17/h1-5,7-8,11-12,20-21,23-24,26,35H,6,9-10,13-19,22H2,(H,36,37,38);1-2,6-7,15-19,27-28H,3-5,8-14H2,(H,29,30,31)/t24-,26-;18-,19-/m11/s1.
What are the key properties of benzyl 4-[2-[(1R,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]ethyl]piperidine-1-carboxylate;5-chloro-4-(1H-indol-3-yl)-N-[(1R,3R)-3-(2-piperidin-4-ylethyl)cyclohexyl]pyrimidin-2-amine?
benzyl 4-[2-[(1R,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]ethyl]piperidine-1-carboxylate;5-chloro-4-(1H-indol-3-yl)-N-[(1R,3R)-3-(2-piperidin-4-ylethyl)cyclohexyl]pyrimidin-2-amine has a molecular weight of 1010.17 g/mol, XLogP of 14.11, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[2-[(1R,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]ethyl]piperidine-1-carboxylate;5-chloro-4-(1H-indol-3-yl)-N-[(1R,3R)-3-(2-piperidin-4-ylethyl)cyclohexyl]pyrimidin-2-amine is sourced from PubChem (CID 157063728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).