N-benzyl-4-[[2-[[5-[2-(cyclohexylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxamide

C31H37N9OS — CID 59295262

About N-benzyl-4-[[2-[[5-[2-(cyclohexylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxamide

N-benzyl-4-[[2-[[5-[2-(cyclohexylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxamide (PubChem CID 59295262) has the molecular formula C31H37N9OS and a molecular weight of 583.77 g/mol. Its IUPAC name is N-benzyl-4-[[2-[[5-[2-(cyclohexylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxamide.

Molecular Properties

• Compound Name: N-benzyl-4-[[2-[[5-[2-(cyclohexylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxamide
• PubChem CID: 59295262
• Molecular Formula: C31H37N9OS
• Molecular Weight: 583.77 g/mol
• Exact Mass: 583.28
• IUPAC Name: N-benzyl-4-[[2-[[5-[2-(cyclohexylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxamide
• SMILES: O=C(NCc1ccccc1)N1CCN(Cc2ccnc(Nc3ncc(-c4ccnc(NC5CCCCC5)n4)s3)c2)CC1
• InChI: InChI=1S/C31H37N9OS/c41-31(35-20-23-7-3-1-4-8-23)40-17-15-39(16-18-40)22-24-11-13-32-28(19-24)38-30-34-21-27(42-30)26-12-14-33-29(37-26)36-25-9-5-2-6-10-25/h1,3-4,7-8,11-14,19,21,25H,2,5-6,9-10,15-18,20,22H2,(H,35,41)(H,32,34,38)(H,33,36,37)
• InChIKey: QLANRIZFNYFVCC-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 111.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.77
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[[2-[[5-[2-(cyclohexylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxamide?

The IUPAC name of N-benzyl-4-[[2-[[5-[2-(cyclohexylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxamide (CID 59295262) is N-benzyl-4-[[2-[[5-[2-(cyclohexylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxamide.

What is the SMILES notation for N-benzyl-4-[[2-[[5-[2-(cyclohexylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxamide?

The canonical SMILES for N-benzyl-4-[[2-[[5-[2-(cyclohexylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxamide is O=C(NCc1ccccc1)N1CCN(Cc2ccnc(Nc3ncc(-c4ccnc(NC5CCCCC5)n4)s3)c2)CC1.

What is the InChIKey of N-benzyl-4-[[2-[[5-[2-(cyclohexylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxamide?

The InChIKey is QLANRIZFNYFVCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N9OS/c41-31(35-20-23-7-3-1-4-8-23)40-17-15-39(16-18-40)22-24-11-13-32-28(19-24)38-30-34-21-27(42-30)26-12-14-33-29(37-26)36-25-9-5-2-6-10-25/h1,3-4,7-8,11-14,19,21,25H,2,5-6,9-10,15-18,20,22H2,(H,35,41)(H,32,34,38)(H,33,36,37).

What are the key properties of N-benzyl-4-[[2-[[5-[2-(cyclohexylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxamide?

N-benzyl-4-[[2-[[5-[2-(cyclohexylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxamide has a molecular weight of 583.77 g/mol, XLogP of 5.51, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-4-[[2-[[5-[2-(cyclohexylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxamide is sourced from PubChem (CID 59295262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).