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

IUPACN-[5-[1-(cyclopropylmethyl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrrolo[3,2-c]pyridin-4-yl]-2-methylphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(-c2nc(Nc3ncc(C)s3)cc3c2ccn3CC2CC2)ccc1C
InChIInChI=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)
InChIKeyHHECSVZXCVOIND-UHFFFAOYSA-N
MW443.58 g/mol
LogP6.05
Rot. Bonds7

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 NameN-[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 CID172571755
Molecular FormulaC25H25N5OS
Molecular Weight443.58 g/mol
Exact Mass443.18
IUPAC NameN-[5-[1-(cyclopropylmethyl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrrolo[3,2-c]pyridin-4-yl]-2-methylphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(-c2nc(Nc3ncc(C)s3)cc3c2ccn3CC2CC2)ccc1C
InChIInChI=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)
InChIKeyHHECSVZXCVOIND-UHFFFAOYSA-N
XLogP6.05
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.58
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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).