N-[5-[1-(cyclopropylmethyl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrrolo[3,2-c]pyridin-4-yl]-2-methylphenyl]prop-2-enamide

C₂₅H₂₅N₅OS — CID 172571755

About N-[5-[1-(cyclopropylmethyl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrrolo[3,2-c]pyridin-4-yl]-2-methylphenyl]prop-2-enamide

N-[5-[1-(cyclopropylmethyl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrrolo[3,2-c]pyridin-4-yl]-2-methylphenyl]prop-2-enamide (PubChem CID 172571755) has the molecular formula C₂₅H₂₅N₅OS and a molecular weight of 443.58 g/mol. Its IUPAC name is N-[5-[1-(cyclopropylmethyl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrrolo[3,2-c]pyridin-4-yl]-2-methylphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[1-(cyclopropylmethyl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrrolo[3,2-c]pyridin-4-yl]-2-methylphenyl]prop-2-enamide
• PubChem CID: 172571755
• Molecular Formula: C₂₅H₂₅N₅OS
• Molecular Weight: 443.58 g/mol
• Exact Mass: 443.18
• IUPAC Name: N-[5-[1-(cyclopropylmethyl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrrolo[3,2-c]pyridin-4-yl]-2-methylphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(-c2nc(Nc3ncc(C)s3)cc3c2ccn3CC2CC2)ccc1C
• InChI: InChI=1S/C25H25N5OS/c1-4-23(31)27-20-11-18(8-5-15(20)2)24-19-9-10-30(14-17-6-7-17)21(19)12-22(28-24)29-25-26-13-16(3)32-25/h4-5,8-13,17H,1,6-7,14H2,2-3H3,(H,27,31)(H,26,28,29)
• InChIKey: HHECSVZXCVOIND-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 71.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.58
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[1-(cyclopropylmethyl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrrolo[3,2-c]pyridin-4-yl]-2-methylphenyl]prop-2-enamide?

The IUPAC name of N-[5-[1-(cyclopropylmethyl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrrolo[3,2-c]pyridin-4-yl]-2-methylphenyl]prop-2-enamide (CID 172571755) is N-[5-[1-(cyclopropylmethyl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrrolo[3,2-c]pyridin-4-yl]-2-methylphenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[1-(cyclopropylmethyl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrrolo[3,2-c]pyridin-4-yl]-2-methylphenyl]prop-2-enamide?

The canonical SMILES for N-[5-[1-(cyclopropylmethyl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrrolo[3,2-c]pyridin-4-yl]-2-methylphenyl]prop-2-enamide is C=CC(=O)Nc1cc(-c2nc(Nc3ncc(C)s3)cc3c2ccn3CC2CC2)ccc1C.

What is the InChIKey of N-[5-[1-(cyclopropylmethyl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrrolo[3,2-c]pyridin-4-yl]-2-methylphenyl]prop-2-enamide?

The InChIKey is HHECSVZXCVOIND-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5OS/c1-4-23(31)27-20-11-18(8-5-15(20)2)24-19-9-10-30(14-17-6-7-17)21(19)12-22(28-24)29-25-26-13-16(3)32-25/h4-5,8-13,17H,1,6-7,14H2,2-3H3,(H,27,31)(H,26,28,29).

What are the key properties of N-[5-[1-(cyclopropylmethyl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrrolo[3,2-c]pyridin-4-yl]-2-methylphenyl]prop-2-enamide?

N-[5-[1-(cyclopropylmethyl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrrolo[3,2-c]pyridin-4-yl]-2-methylphenyl]prop-2-enamide has a molecular weight of 443.58 g/mol, XLogP of 6.05, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[1-(cyclopropylmethyl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrrolo[3,2-c]pyridin-4-yl]-2-methylphenyl]prop-2-enamide is sourced from PubChem (CID 172571755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 172571755 — identifiers, structure, computed properties (public domain)

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