N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-2-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)pyrrolo[3,2-c]pyridin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxamide;hydrochloride

C40H46Cl2N10O4 — CID 170165054

IUPACN-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-2-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)pyrrolo[3,2-c]pyridin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxamide;hydrochloride
SMILESCl.N#Cc1ccc(OC2CCC(NC(=O)c3cnc(N4CCC(CN5CCC(n6ccc7c(N8CCC(=O)NC8=O)nccc76)CC5)CC4)nc3)CC2)cc1Cl
InChIInChI=1S/C40H45ClN10O4.ClH/c41-34-21-32(4-1-27(34)22-42)55-31-5-2-29(3-6-31)46-38(53)28-23-44-39(45-24-28)49-17-8-26(9-18-49)25-48-15-10-30(11-16-48)50-19-12-33-35(50)7-14-43-37(33)51-20-13-36(52)47-40(51)54;/h1,4,7,12,14,19,21,23-24,26,29-31H,2-3,5-6,8-11,13,15-18,20,25H2,(H,46,53)(H,47,52,54);1H
InChIKeyFHADTDZKIMPDNG-UHFFFAOYSA-N
MW801.78 g/mol
LogP5.89
Rot. Bonds9

About N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-2-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)pyrrolo[3,2-c]pyridin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxamide;hydrochloride

N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-2-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)pyrrolo[3,2-c]pyridin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxamide;hydrochloride (PubChem CID 170165054) has the molecular formula C40H46Cl2N10O4 and a molecular weight of 801.78 g/mol. Its IUPAC name is N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-2-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)pyrrolo[3,2-c]pyridin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-2-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)pyrrolo[3,2-c]pyridin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxamide;hydrochloride
PubChem CID170165054
Molecular FormulaC40H46Cl2N10O4
Molecular Weight801.78 g/mol
Exact Mass800.31
IUPAC NameN-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-2-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)pyrrolo[3,2-c]pyridin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxamide;hydrochloride
SMILESCl.N#Cc1ccc(OC2CCC(NC(=O)c3cnc(N4CCC(CN5CCC(n6ccc7c(N8CCC(=O)NC8=O)nccc76)CC5)CC4)nc3)CC2)cc1Cl
InChIInChI=1S/C40H45ClN10O4.ClH/c41-34-21-32(4-1-27(34)22-42)55-31-5-2-29(3-6-31)46-38(53)28-23-44-39(45-24-28)49-17-8-26(9-18-49)25-48-15-10-30(11-16-48)50-19-12-33-35(50)7-14-43-37(33)51-20-13-36(52)47-40(51)54;/h1,4,7,12,14,19,21,23-24,26,29-31H,2-3,5-6,8-11,13,15-18,20,25H2,(H,46,53)(H,47,52,54);1H
InChIKeyFHADTDZKIMPDNG-UHFFFAOYSA-N
XLogP5.89
TPSA161.61 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500801.78
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-2-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)pyrrolo[3,2-c]pyridin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxamide;hydrochloride with MolForge

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Related Compounds

N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-2-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)pyrrolo[3,2-c]pyridin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxamide
CID 169195449
N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-2-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indol-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxamide
CID 169195351
N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-5-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrazine-2-carboxamide;hydrochloride
CID 170165055
N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indol-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxamide
CID 176801264
N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-4-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indol-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]-3-fluorobenzamide
CID 170165604
N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-[[(3R)-3-[4-(2,4-dioxo-1,3-diazinan-1-yl)indol-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxamide;hydrochloride
CID 170164597
N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indol-1-yl]piperidin-1-yl]piperidin-1-yl]pyridazine-3-carboxamide
CID 170166134
N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-[[4-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)indol-1-yl]ethyl]piperidin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxamide
CID 169195008
N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-2-[(3R)-3-formylpyrrolidin-1-yl]pyrimidine-5-carboxamide
CID 134413973
4-(3-chloro-4-cyanophenyl)-N-[2-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indol-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidin-5-yl]-2-methylpiperazine-1-carboxamide
CID 170242818
2-chloro-4-hydroxybenzonitrile;N-cyclohexyl-5-[4-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indol-1-yl]piperidin-1-yl]butoxy]pyridine-2-carboxamide
CID 169195532
N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-(hydroxymethyl)piperidin-1-yl]pyridine-3-carboxamide
CID 134414273

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-2-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)pyrrolo[3,2-c]pyridin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxamide;hydrochloride?
The IUPAC name of N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-2-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)pyrrolo[3,2-c]pyridin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxamide;hydrochloride (CID 170165054) is N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-2-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)pyrrolo[3,2-c]pyridin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxamide;hydrochloride.
What is the SMILES notation for N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-2-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)pyrrolo[3,2-c]pyridin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxamide;hydrochloride?
The canonical SMILES for N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-2-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)pyrrolo[3,2-c]pyridin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxamide;hydrochloride is Cl.N#Cc1ccc(OC2CCC(NC(=O)c3cnc(N4CCC(CN5CCC(n6ccc7c(N8CCC(=O)NC8=O)nccc76)CC5)CC4)nc3)CC2)cc1Cl.
What is the InChIKey of N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-2-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)pyrrolo[3,2-c]pyridin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxamide;hydrochloride?
The InChIKey is FHADTDZKIMPDNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H45ClN10O4.ClH/c41-34-21-32(4-1-27(34)22-42)55-31-5-2-29(3-6-31)46-38(53)28-23-44-39(45-24-28)49-17-8-26(9-18-49)25-48-15-10-30(11-16-48)50-19-12-33-35(50)7-14-43-37(33)51-20-13-36(52)47-40(51)54;/h1,4,7,12,14,19,21,23-24,26,29-31H,2-3,5-6,8-11,13,15-18,20,25H2,(H,46,53)(H,47,52,54);1H.
What are the key properties of N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-2-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)pyrrolo[3,2-c]pyridin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxamide;hydrochloride?
N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-2-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)pyrrolo[3,2-c]pyridin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxamide;hydrochloride has a molecular weight of 801.78 g/mol, XLogP of 5.89, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-2-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)pyrrolo[3,2-c]pyridin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxamide;hydrochloride is sourced from PubChem (CID 170165054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).