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

C40H46ClN11O3 — CID 170242818

About 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

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 (PubChem CID 170242818) has the molecular formula C40H46ClN11O3 and a molecular weight of 764.34 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 170242818
• Molecular Formula: C40H46ClN11O3
• Molecular Weight: 764.34 g/mol
• Exact Mass: 763.35
• IUPAC Name: 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
• SMILES: CC1CN(c2ccc(C#N)c(Cl)c2)CCN1C(=O)Nc1cnc(N2CCC(CN3CCC(n4ccc5c(N6CCC(=O)NC6=O)cccc54)CC3)CC2)nc1
• InChI: InChI=1S/C40H46ClN11O3/c1-27-25-49(32-6-5-29(22-42)34(41)21-32)19-20-50(27)39(54)45-30-23-43-38(44-24-30)48-15-7-28(8-16-48)26-47-13-9-31(10-14-47)51-17-11-33-35(51)3-2-4-36(33)52-18-12-37(53)46-40(52)55/h2-6,11,17,21,23-24,27-28,31H,7-10,12-16,18-20,25-26H2,1H3,(H,45,54)(H,46,53,55)
• InChIKey: NWUZEGDQRPYMBL-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 145.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.34
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC1CN(c2ccc(C#N)c(Cl)c2)CCN1C(=O)Nc1cnc(N2CCC(CN3CCC(n4ccc5c(N6CCC(=O)NC6=O)cccc54)CC3)CC2)nc1.

What is the InChIKey of 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?

The InChIKey is NWUZEGDQRPYMBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46ClN11O3/c1-27-25-49(32-6-5-29(22-42)34(41)21-32)19-20-50(27)39(54)45-30-23-43-38(44-24-30)48-15-7-28(8-16-48)26-47-13-9-31(10-14-47)51-17-11-33-35(51)3-2-4-36(33)52-18-12-37(53)46-40(52)55/h2-6,11,17,21,23-24,27-28,31H,7-10,12-16,18-20,25-26H2,1H3,(H,45,54)(H,46,53,55).

What are the key properties of 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?

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 has a molecular weight of 764.34 g/mol, XLogP of 5.70, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 170242818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).