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

C40H45ClN10O4 — CID 169195449

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
SMILESN#Cc1ccc(OC2CCC(NC(=O)c3cnc(N4CCC(CN5CCC(n6ccc7c(N8CCC(=O)NC8=O)nccc76)CC5)CC4)nc3)CC2)cc1Cl
InChIInChI=1S/C40H45ClN10O4/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)
InChIKeySVZLCGZXRUDSQI-UHFFFAOYSA-N
MW765.32 g/mol
LogP5.47
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

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 (PubChem CID 169195449) has the molecular formula C40H45ClN10O4 and a molecular weight of 765.32 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.

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
PubChem CID169195449
Molecular FormulaC40H45ClN10O4
Molecular Weight765.32 g/mol
Exact Mass764.33
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
SMILESN#Cc1ccc(OC2CCC(NC(=O)c3cnc(N4CCC(CN5CCC(n6ccc7c(N8CCC(=O)NC8=O)nccc76)CC5)CC4)nc3)CC2)cc1Cl
InChIInChI=1S/C40H45ClN10O4/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)
InChIKeySVZLCGZXRUDSQI-UHFFFAOYSA-N
XLogP5.47
TPSA161.61 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500765.32
LogP ≤ 55.47
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 with MolForge

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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?
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 (CID 169195449) 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.
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?
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 is 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?
The InChIKey is SVZLCGZXRUDSQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H45ClN10O4/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).
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?
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 has a molecular weight of 765.32 g/mol, XLogP of 5.47, 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 is sourced from PubChem (CID 169195449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).