N-(2-chloro-6-methylphenyl)-2-[[6-(morpholin-4-ylmethyl)-2-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide

C27H31ClN8O3S — CID 130297168

About N-(2-chloro-6-methylphenyl)-2-[[6-(morpholin-4-ylmethyl)-2-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide

N-(2-chloro-6-methylphenyl)-2-[[6-(morpholin-4-ylmethyl)-2-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide (PubChem CID 130297168) has the molecular formula C27H31ClN8O3S and a molecular weight of 583.12 g/mol. Its IUPAC name is N-(2-chloro-6-methylphenyl)-2-[[6-(morpholin-4-ylmethyl)-2-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-(2-chloro-6-methylphenyl)-2-[[6-(morpholin-4-ylmethyl)-2-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
• PubChem CID: 130297168
• Molecular Formula: C27H31ClN8O3S
• Molecular Weight: 583.12 g/mol
• Exact Mass: 582.19
• IUPAC Name: N-(2-chloro-6-methylphenyl)-2-[[6-(morpholin-4-ylmethyl)-2-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
• SMILES: C=CC(=O)N1CC[C@H](Nc2nc(CN3CCOCC3)cc(Nc3ncc(C(=O)Nc4c(C)cccc4Cl)s3)n2)C1
• InChI: InChI=1S/C27H31ClN8O3S/c1-3-23(37)36-8-7-18(16-36)30-26-31-19(15-35-9-11-39-12-10-35)13-22(32-26)33-27-29-14-21(40-27)25(38)34-24-17(2)5-4-6-20(24)28/h3-6,13-14,18H,1,7-12,15-16H2,2H3,(H,34,38)(H2,29,30,31,32,33)/t18-/m0/s1
• InChIKey: DKZHIEIQEWZOOJ-SFHVURJKSA-N
• XLogP: 3.92
• TPSA: 124.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.12
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-6-methylphenyl)-2-[[6-(morpholin-4-ylmethyl)-2-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?

The IUPAC name of N-(2-chloro-6-methylphenyl)-2-[[6-(morpholin-4-ylmethyl)-2-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide (CID 130297168) is N-(2-chloro-6-methylphenyl)-2-[[6-(morpholin-4-ylmethyl)-2-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide.

What is the SMILES notation for N-(2-chloro-6-methylphenyl)-2-[[6-(morpholin-4-ylmethyl)-2-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?

The canonical SMILES for N-(2-chloro-6-methylphenyl)-2-[[6-(morpholin-4-ylmethyl)-2-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide is C=CC(=O)N1CC[C@H](Nc2nc(CN3CCOCC3)cc(Nc3ncc(C(=O)Nc4c(C)cccc4Cl)s3)n2)C1.

What is the InChIKey of N-(2-chloro-6-methylphenyl)-2-[[6-(morpholin-4-ylmethyl)-2-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?

The InChIKey is DKZHIEIQEWZOOJ-SFHVURJKSA-N. The full InChI is InChI=1S/C27H31ClN8O3S/c1-3-23(37)36-8-7-18(16-36)30-26-31-19(15-35-9-11-39-12-10-35)13-22(32-26)33-27-29-14-21(40-27)25(38)34-24-17(2)5-4-6-20(24)28/h3-6,13-14,18H,1,7-12,15-16H2,2H3,(H,34,38)(H2,29,30,31,32,33)/t18-/m0/s1.

What are the key properties of N-(2-chloro-6-methylphenyl)-2-[[6-(morpholin-4-ylmethyl)-2-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?

N-(2-chloro-6-methylphenyl)-2-[[6-(morpholin-4-ylmethyl)-2-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide has a molecular weight of 583.12 g/mol, XLogP of 3.92, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chloro-6-methylphenyl)-2-[[6-(morpholin-4-ylmethyl)-2-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 130297168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).