N-methyl-N-[(2S)-1-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]but-2-ynamide

C23H26N8O2S — CID 155589599

IUPACN-methyl-N-[(2S)-1-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]but-2-ynamide
SMILESCC#CC(=O)N(C)[C@@H](C)C(=O)NCCNc1cc(Nc2ncc(-c3ccncc3)s2)nc(C)n1
InChIInChI=1S/C23H26N8O2S/c1-5-6-21(32)31(4)15(2)22(33)26-12-11-25-19-13-20(29-16(3)28-19)30-23-27-14-18(34-23)17-7-9-24-10-8-17/h7-10,13-15H,11-12H2,1-4H3,(H,26,33)(H2,25,27,28,29,30)/t15-/m0/s1
InChIKeyFGMVYYWLHKQSQJ-HNNXBMFYSA-N
MW478.58 g/mol
LogP2.45
Rot. Bonds9

About N-methyl-N-[(2S)-1-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]but-2-ynamide

N-methyl-N-[(2S)-1-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]but-2-ynamide (PubChem CID 155589599) has the molecular formula C23H26N8O2S and a molecular weight of 478.58 g/mol. Its IUPAC name is N-methyl-N-[(2S)-1-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]but-2-ynamide.

Molecular Properties

Compound NameN-methyl-N-[(2S)-1-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]but-2-ynamide
PubChem CID155589599
Molecular FormulaC23H26N8O2S
Molecular Weight478.58 g/mol
Exact Mass478.19
IUPAC NameN-methyl-N-[(2S)-1-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]but-2-ynamide
SMILESCC#CC(=O)N(C)[C@@H](C)C(=O)NCCNc1cc(Nc2ncc(-c3ccncc3)s2)nc(C)n1
InChIInChI=1S/C23H26N8O2S/c1-5-6-21(32)31(4)15(2)22(33)26-12-11-25-19-13-20(29-16(3)28-19)30-23-27-14-18(34-23)17-7-9-24-10-8-17/h7-10,13-15H,11-12H2,1-4H3,(H,26,33)(H2,25,27,28,29,30)/t15-/m0/s1
InChIKeyFGMVYYWLHKQSQJ-HNNXBMFYSA-N
XLogP2.45
TPSA125.03 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.58
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(2S)-1-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]but-2-ynamide?
The IUPAC name of N-methyl-N-[(2S)-1-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]but-2-ynamide (CID 155589599) is N-methyl-N-[(2S)-1-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]but-2-ynamide.
What is the SMILES notation for N-methyl-N-[(2S)-1-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]but-2-ynamide?
The canonical SMILES for N-methyl-N-[(2S)-1-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]but-2-ynamide is CC#CC(=O)N(C)[C@@H](C)C(=O)NCCNc1cc(Nc2ncc(-c3ccncc3)s2)nc(C)n1.
What is the InChIKey of N-methyl-N-[(2S)-1-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]but-2-ynamide?
The InChIKey is FGMVYYWLHKQSQJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H26N8O2S/c1-5-6-21(32)31(4)15(2)22(33)26-12-11-25-19-13-20(29-16(3)28-19)30-23-27-14-18(34-23)17-7-9-24-10-8-17/h7-10,13-15H,11-12H2,1-4H3,(H,26,33)(H2,25,27,28,29,30)/t15-/m0/s1.
What are the key properties of N-methyl-N-[(2S)-1-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]but-2-ynamide?
N-methyl-N-[(2S)-1-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]but-2-ynamide has a molecular weight of 478.58 g/mol, XLogP of 2.45, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(2S)-1-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]but-2-ynamide is sourced from PubChem (CID 155589599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).