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

C39H45Cl2N11O4 — CID 170165055

About 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

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 (PubChem CID 170165055) has the molecular formula C39H45Cl2N11O4 and a molecular weight of 802.77 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 170165055
• Molecular Formula: C39H45Cl2N11O4
• Molecular Weight: 802.77 g/mol
• Exact Mass: 801.30
• IUPAC Name: 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
• SMILES: Cl.N#Cc1ccc(OC2CCC(NC(=O)c3cnc(N4CCC(CN5CCC(n6ccc7c(N8CCC(=O)NC8=O)ncnc76)CC5)CC4)cn3)CC2)cc1Cl
• InChI: InChI=1S/C39H44ClN11O4.ClH/c40-32-19-30(4-1-26(32)20-41)55-29-5-2-27(3-6-29)46-38(53)33-21-43-34(22-42-33)49-15-7-25(8-16-49)23-48-13-9-28(10-14-48)50-17-11-31-36(50)44-24-45-37(31)51-18-12-35(52)47-39(51)54;/h1,4,11,17,19,21-22,24-25,27-29H,2-3,5-10,12-16,18,23H2,(H,46,53)(H,47,52,54);1H
• InChIKey: CCXNCDXQYSORKM-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 174.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	802.77
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cl.N#Cc1ccc(OC2CCC(NC(=O)c3cnc(N4CCC(CN5CCC(n6ccc7c(N8CCC(=O)NC8=O)ncnc76)CC5)CC4)cn3)CC2)cc1Cl.

What is the InChIKey of 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?

The InChIKey is CCXNCDXQYSORKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44ClN11O4.ClH/c40-32-19-30(4-1-26(32)20-41)55-29-5-2-27(3-6-29)46-38(53)33-21-43-34(22-42-33)49-15-7-25(8-16-49)23-48-13-9-28(10-14-48)50-17-11-31-36(50)44-24-45-37(31)51-18-12-35(52)47-39(51)54;/h1,4,11,17,19,21-22,24-25,27-29H,2-3,5-10,12-16,18,23H2,(H,46,53)(H,47,52,54);1H.

What are the key properties of 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?

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 has a molecular weight of 802.77 g/mol, XLogP of 5.29, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 170165055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).