N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[(3S)-3-(4-hydroxypiperidin-1-yl)piperidin-1-yl]pyrimidine-5-carboxamide

C30H39ClN6O3 — CID 176984035

About N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[(3S)-3-(4-hydroxypiperidin-1-yl)piperidin-1-yl]pyrimidine-5-carboxamide

N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[(3S)-3-(4-hydroxypiperidin-1-yl)piperidin-1-yl]pyrimidine-5-carboxamide (PubChem CID 176984035) has the molecular formula C30H39ClN6O3 and a molecular weight of 567.13 g/mol. Its IUPAC name is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[(3S)-3-(4-hydroxypiperidin-1-yl)piperidin-1-yl]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[(3S)-3-(4-hydroxypiperidin-1-yl)piperidin-1-yl]pyrimidine-5-carboxamide
• PubChem CID: 176984035
• Molecular Formula: C30H39ClN6O3
• Molecular Weight: 567.13 g/mol
• Exact Mass: 566.28
• IUPAC Name: N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[(3S)-3-(4-hydroxypiperidin-1-yl)piperidin-1-yl]pyrimidine-5-carboxamide
• SMILES: CC1(C)C(NC(=O)c2cnc(N3CCC[C@H](N4CCC(O)CC4)C3)nc2)C(C)(C)C1Oc1ccc(C#N)c(Cl)c1
• InChI: InChI=1S/C30H39ClN6O3/c1-29(2)26(30(3,4)27(29)40-23-8-7-19(15-32)24(31)14-23)35-25(39)20-16-33-28(34-17-20)37-11-5-6-21(18-37)36-12-9-22(38)10-13-36/h7-8,14,16-17,21-22,26-27,38H,5-6,9-13,18H2,1-4H3,(H,35,39)/t21-,26?,27?/m0/s1
• InChIKey: ZDOLKRVAOCRFJD-HTFLBPPUSA-N
• XLogP: 4.04
• TPSA: 114.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.13
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[(3S)-3-(4-hydroxypiperidin-1-yl)piperidin-1-yl]pyrimidine-5-carboxamide?

The IUPAC name of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[(3S)-3-(4-hydroxypiperidin-1-yl)piperidin-1-yl]pyrimidine-5-carboxamide (CID 176984035) is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[(3S)-3-(4-hydroxypiperidin-1-yl)piperidin-1-yl]pyrimidine-5-carboxamide.

What is the SMILES notation for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[(3S)-3-(4-hydroxypiperidin-1-yl)piperidin-1-yl]pyrimidine-5-carboxamide?

The canonical SMILES for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[(3S)-3-(4-hydroxypiperidin-1-yl)piperidin-1-yl]pyrimidine-5-carboxamide is CC1(C)C(NC(=O)c2cnc(N3CCC[C@H](N4CCC(O)CC4)C3)nc2)C(C)(C)C1Oc1ccc(C#N)c(Cl)c1.

What is the InChIKey of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[(3S)-3-(4-hydroxypiperidin-1-yl)piperidin-1-yl]pyrimidine-5-carboxamide?

The InChIKey is ZDOLKRVAOCRFJD-HTFLBPPUSA-N. The full InChI is InChI=1S/C30H39ClN6O3/c1-29(2)26(30(3,4)27(29)40-23-8-7-19(15-32)24(31)14-23)35-25(39)20-16-33-28(34-17-20)37-11-5-6-21(18-37)36-12-9-22(38)10-13-36/h7-8,14,16-17,21-22,26-27,38H,5-6,9-13,18H2,1-4H3,(H,35,39)/t21-,26?,27?/m0/s1.

What are the key properties of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[(3S)-3-(4-hydroxypiperidin-1-yl)piperidin-1-yl]pyrimidine-5-carboxamide?

N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[(3S)-3-(4-hydroxypiperidin-1-yl)piperidin-1-yl]pyrimidine-5-carboxamide has a molecular weight of 567.13 g/mol, XLogP of 4.04, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[(3S)-3-(4-hydroxypiperidin-1-yl)piperidin-1-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 176984035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).