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

C24H28N8O2S — CID 155589697

IUPAC(2S)-2-[methyl(prop-2-enoyl)amino]-N-[1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]propanamide
SMILESC=CC(=O)N(C)[C@@H](C)C(=O)NC1CCN(c2cc(Nc3ncc(-c4ccncc4)s3)nc(C)n2)C1
InChIInChI=1S/C24H28N8O2S/c1-5-22(33)31(4)15(2)23(34)29-18-8-11-32(14-18)21-12-20(27-16(3)28-21)30-24-26-13-19(35-24)17-6-9-25-10-7-17/h5-7,9-10,12-13,15,18H,1,8,11,14H2,2-4H3,(H,29,34)(H,26,27,28,30)/t15-,18?/m0/s1
InChIKeyPGASDEYRSBWKEB-BUSXIPJBSA-N
MW492.61 g/mol
LogP2.77
Rot. Bonds8

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

(2S)-2-[methyl(prop-2-enoyl)amino]-N-[1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]propanamide (PubChem CID 155589697) has the molecular formula C24H28N8O2S and a molecular weight of 492.61 g/mol. Its IUPAC name is (2S)-2-[methyl(prop-2-enoyl)amino]-N-[1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-[methyl(prop-2-enoyl)amino]-N-[1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]propanamide
PubChem CID155589697
Molecular FormulaC24H28N8O2S
Molecular Weight492.61 g/mol
Exact Mass492.21
IUPAC Name(2S)-2-[methyl(prop-2-enoyl)amino]-N-[1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]propanamide
SMILESC=CC(=O)N(C)[C@@H](C)C(=O)NC1CCN(c2cc(Nc3ncc(-c4ccncc4)s3)nc(C)n2)C1
InChIInChI=1S/C24H28N8O2S/c1-5-22(33)31(4)15(2)23(34)29-18-8-11-32(14-18)21-12-20(27-16(3)28-21)30-24-26-13-19(35-24)17-6-9-25-10-7-17/h5-7,9-10,12-13,15,18H,1,8,11,14H2,2-4H3,(H,29,34)(H,26,27,28,30)/t15-,18?/m0/s1
InChIKeyPGASDEYRSBWKEB-BUSXIPJBSA-N
XLogP2.77
TPSA116.24 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.61
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2S)-2-[methyl(prop-2-enoyl)amino]-N-[1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[methyl(prop-2-enoyl)amino]-N-[1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]propanamide?
The IUPAC name of (2S)-2-[methyl(prop-2-enoyl)amino]-N-[1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]propanamide (CID 155589697) is (2S)-2-[methyl(prop-2-enoyl)amino]-N-[1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]propanamide.
What is the SMILES notation for (2S)-2-[methyl(prop-2-enoyl)amino]-N-[1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]propanamide?
The canonical SMILES for (2S)-2-[methyl(prop-2-enoyl)amino]-N-[1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]propanamide is C=CC(=O)N(C)[C@@H](C)C(=O)NC1CCN(c2cc(Nc3ncc(-c4ccncc4)s3)nc(C)n2)C1.
What is the InChIKey of (2S)-2-[methyl(prop-2-enoyl)amino]-N-[1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]propanamide?
The InChIKey is PGASDEYRSBWKEB-BUSXIPJBSA-N. The full InChI is InChI=1S/C24H28N8O2S/c1-5-22(33)31(4)15(2)23(34)29-18-8-11-32(14-18)21-12-20(27-16(3)28-21)30-24-26-13-19(35-24)17-6-9-25-10-7-17/h5-7,9-10,12-13,15,18H,1,8,11,14H2,2-4H3,(H,29,34)(H,26,27,28,30)/t15-,18?/m0/s1.
What are the key properties of (2S)-2-[methyl(prop-2-enoyl)amino]-N-[1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]propanamide?
(2S)-2-[methyl(prop-2-enoyl)amino]-N-[1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]propanamide has a molecular weight of 492.61 g/mol, XLogP of 2.77, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[methyl(prop-2-enoyl)amino]-N-[1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]propanamide is sourced from PubChem (CID 155589697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).