N-[(3S)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide

C25H28N8O2S — CID 165152619

About N-[(3S)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide

N-[(3S)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide (PubChem CID 165152619) has the molecular formula C25H28N8O2S and a molecular weight of 504.62 g/mol. Its IUPAC name is N-[(3S)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(3S)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide
• PubChem CID: 165152619
• Molecular Formula: C25H28N8O2S
• Molecular Weight: 504.62 g/mol
• Exact Mass: 504.21
• IUPAC Name: N-[(3S)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide
• SMILES: C=CC(=O)N1CCCC1C(=O)N[C@H]1CCN(c2cc(Nc3ncc(-c4ccncc4)s3)nc(C)n2)C1
• InChI: InChI=1S/C25H28N8O2S/c1-3-23(34)33-11-4-5-19(33)24(35)30-18-8-12-32(15-18)22-13-21(28-16(2)29-22)31-25-27-14-20(36-25)17-6-9-26-10-7-17/h3,6-7,9-10,13-14,18-19H,1,4-5,8,11-12,15H2,2H3,(H,30,35)(H,27,28,29,31)/t18-,19?/m0/s1
• InChIKey: JMYAYFQZGWQWCI-OYKVQYDMSA-N
• XLogP: 2.92
• TPSA: 116.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.62
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide?

The IUPAC name of N-[(3S)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide (CID 165152619) is N-[(3S)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide.

What is the SMILES notation for N-[(3S)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide?

The canonical SMILES for N-[(3S)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide is C=CC(=O)N1CCCC1C(=O)N[C@H]1CCN(c2cc(Nc3ncc(-c4ccncc4)s3)nc(C)n2)C1.

What is the InChIKey of N-[(3S)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide?

The InChIKey is JMYAYFQZGWQWCI-OYKVQYDMSA-N. The full InChI is InChI=1S/C25H28N8O2S/c1-3-23(34)33-11-4-5-19(33)24(35)30-18-8-12-32(15-18)22-13-21(28-16(2)29-22)31-25-27-14-20(36-25)17-6-9-26-10-7-17/h3,6-7,9-10,13-14,18-19H,1,4-5,8,11-12,15H2,2H3,(H,30,35)(H,27,28,29,31)/t18-,19?/m0/s1.

What are the key properties of N-[(3S)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide?

N-[(3S)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide has a molecular weight of 504.62 g/mol, XLogP of 2.92, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide is sourced from PubChem (CID 165152619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).