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

C41H46ClN9O4 — CID 169195351

About 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

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 (PubChem CID 169195351) has the molecular formula C41H46ClN9O4 and a molecular weight of 764.33 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)indol-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 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
• PubChem CID: 169195351
• Molecular Formula: C41H46ClN9O4
• Molecular Weight: 764.33 g/mol
• Exact Mass: 763.34
• IUPAC Name: 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
• SMILES: N#Cc1ccc(OC2CCC(NC(=O)c3cnc(N4CCC(CN5CCC(n6ccc7c(N8CCC(=O)NC8=O)cccc76)CC5)CC4)nc3)CC2)cc1Cl
• InChI: InChI=1S/C41H46ClN9O4/c42-35-22-33(7-4-28(35)23-43)55-32-8-5-30(6-9-32)46-39(53)29-24-44-40(45-25-29)49-18-10-27(11-19-49)26-48-16-12-31(13-17-48)50-20-14-34-36(50)2-1-3-37(34)51-21-15-38(52)47-41(51)54/h1-4,7,14,20,22,24-25,27,30-32H,5-6,8-13,15-19,21,26H2,(H,46,53)(H,47,52,54)
• InChIKey: APNJQYUQXMABDN-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 148.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.33
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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)indol-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)indol-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxamide (CID 169195351) is 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.

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)indol-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)indol-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)cccc76)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)indol-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxamide?

The InChIKey is APNJQYUQXMABDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H46ClN9O4/c42-35-22-33(7-4-28(35)23-43)55-32-8-5-30(6-9-32)46-39(53)29-24-44-40(45-25-29)49-18-10-27(11-19-49)26-48-16-12-31(13-17-48)50-20-14-34-36(50)2-1-3-37(34)51-21-15-38(52)47-41(51)54/h1-4,7,14,20,22,24-25,27,30-32H,5-6,8-13,15-19,21,26H2,(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)indol-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)indol-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxamide has a molecular weight of 764.33 g/mol, XLogP of 6.08, 9 rotatable bonds, 2 hydrogen bond donors, and 10 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)indol-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 169195351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).