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

C24H28N6O2S — CID 167630178

IUPAC(2S)-2-[methyl(prop-2-enoyl)amino]-N-[3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propyl]propanamide
SMILESC=CC(=O)N(C)[C@@H](C)C(=O)NCCCc1cc(Cc2ncc(-c3ccncc3)s2)nc(C)n1
InChIInChI=1S/C24H28N6O2S/c1-5-23(31)30(4)16(2)24(32)26-10-6-7-19-13-20(29-17(3)28-19)14-22-27-15-21(33-22)18-8-11-25-12-9-18/h5,8-9,11-13,15-16H,1,6-7,10,14H2,2-4H3,(H,26,32)/t16-/m0/s1
InChIKeyAFPQSFGMILVUHZ-INIZCTEOSA-N
MW464.60 g/mol
LogP2.98
Rot. Bonds10

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

(2S)-2-[methyl(prop-2-enoyl)amino]-N-[3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propyl]propanamide (PubChem CID 167630178) has the molecular formula C24H28N6O2S and a molecular weight of 464.60 g/mol. Its IUPAC name is (2S)-2-[methyl(prop-2-enoyl)amino]-N-[3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[methyl(prop-2-enoyl)amino]-N-[3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propyl]propanamide
PubChem CID167630178
Molecular FormulaC24H28N6O2S
Molecular Weight464.60 g/mol
Exact Mass464.20
IUPAC Name(2S)-2-[methyl(prop-2-enoyl)amino]-N-[3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propyl]propanamide
SMILESC=CC(=O)N(C)[C@@H](C)C(=O)NCCCc1cc(Cc2ncc(-c3ccncc3)s2)nc(C)n1
InChIInChI=1S/C24H28N6O2S/c1-5-23(31)30(4)16(2)24(32)26-10-6-7-19-13-20(29-17(3)28-19)14-22-27-15-21(33-22)18-8-11-25-12-9-18/h5,8-9,11-13,15-16H,1,6-7,10,14H2,2-4H3,(H,26,32)/t16-/m0/s1
InChIKeyAFPQSFGMILVUHZ-INIZCTEOSA-N
XLogP2.98
TPSA100.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.60
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

Thiazovivin
CID 46209426
N-(1,3-Thiazol-2-yl)pyridin-2-amine 13
CID 5329326
2-(4-methylpiperazin-1-yl)-N-[6-(pyridin-2-yl)-2-(thiophen-2-yl)pyrimidin-4-yl]acetamide
CID 24768405
1-[2-(2-{[2-(Dimethylamino)ethyl]amino}-6-{2-[(1-Methylethyl)amino]-1,3-Thiazol-5-Yl}pyrimidin-4-Yl)benzyl]-3-Ethylurea
CID 46864262
N-Methyl-2-{[5-phenyl-2-(pyridin-2-YL)thieno[2,3-D]pyrimidin-4-YL]amino}acetamide
CID 17404784
N-{3-[4-(4-methyl-2-methylamino-thiazol-5-yl)-pyrimidin-2-ylamino]-benzyl}-acetamide
CID 10361685
Pyrimidine-4-carboxamide, 37
CID 11404621
N-[4-[(E)-2-[4-(4-methylpiperazin-1-yl)-6-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]ethenyl]phenyl]prop-2-enamide
CID 162648381
2-tert-butyl-N-[[2-methyl-4-[2-(pyridin-4-ylamino)pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide
CID 162648404
N-[4-[(E)-2-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]ethenyl]phenyl]prop-2-enamide
CID 162662281
1-(4-(4-(4-(2,4-Dimethylthiazol-5-yl)pyrimidin-2-ylamino)phenyl)piperazin-1-yl)ethanone
CID 10024433
N-(4-(4-(2-(Ethylamino)-4-methylthiazol-5-yl)pyrimidin-2-ylamino)benzyl)acetamide
CID 11646645

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[methyl(prop-2-enoyl)amino]-N-[3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propyl]propanamide?
The IUPAC name of (2S)-2-[methyl(prop-2-enoyl)amino]-N-[3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propyl]propanamide (CID 167630178) is (2S)-2-[methyl(prop-2-enoyl)amino]-N-[3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propyl]propanamide.
What is the SMILES notation for (2S)-2-[methyl(prop-2-enoyl)amino]-N-[3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propyl]propanamide?
The canonical SMILES for (2S)-2-[methyl(prop-2-enoyl)amino]-N-[3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propyl]propanamide is C=CC(=O)N(C)[C@@H](C)C(=O)NCCCc1cc(Cc2ncc(-c3ccncc3)s2)nc(C)n1.
What is the InChIKey of (2S)-2-[methyl(prop-2-enoyl)amino]-N-[3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propyl]propanamide?
The InChIKey is AFPQSFGMILVUHZ-INIZCTEOSA-N. The full InChI is InChI=1S/C24H28N6O2S/c1-5-23(31)30(4)16(2)24(32)26-10-6-7-19-13-20(29-17(3)28-19)14-22-27-15-21(33-22)18-8-11-25-12-9-18/h5,8-9,11-13,15-16H,1,6-7,10,14H2,2-4H3,(H,26,32)/t16-/m0/s1.
What are the key properties of (2S)-2-[methyl(prop-2-enoyl)amino]-N-[3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propyl]propanamide?
(2S)-2-[methyl(prop-2-enoyl)amino]-N-[3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propyl]propanamide has a molecular weight of 464.60 g/mol, XLogP of 2.98, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[methyl(prop-2-enoyl)amino]-N-[3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propyl]propanamide is sourced from PubChem (CID 167630178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).