(2S)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]-2-[methyl(propanoyl)amino]propanamide

C23H29N7O2S — CID 155589730

IUPAC(2S)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]-2-[methyl(propanoyl)amino]propanamide
SMILESCCC(=O)N(C)[C@@H](C)C(=O)NCCNc1cc(Nc2ncc(-c3ccccc3)s2)nc(C)n1
InChIInChI=1S/C23H29N7O2S/c1-5-21(31)30(4)15(2)22(32)25-12-11-24-19-13-20(28-16(3)27-19)29-23-26-14-18(33-23)17-9-7-6-8-10-17/h6-10,13-15H,5,11-12H2,1-4H3,(H,25,32)(H2,24,26,27,28,29)/t15-/m0/s1
InChIKeyBQLXEOGPKVYNFC-HNNXBMFYSA-N
MW467.60 g/mol
LogP3.44
Rot. Bonds10

About (2S)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]-2-[methyl(propanoyl)amino]propanamide

(2S)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]-2-[methyl(propanoyl)amino]propanamide (PubChem CID 155589730) has the molecular formula C23H29N7O2S and a molecular weight of 467.60 g/mol. Its IUPAC name is (2S)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]-2-[methyl(propanoyl)amino]propanamide.

Molecular Properties

Compound Name(2S)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]-2-[methyl(propanoyl)amino]propanamide
PubChem CID155589730
Molecular FormulaC23H29N7O2S
Molecular Weight467.60 g/mol
Exact Mass467.21
IUPAC Name(2S)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]-2-[methyl(propanoyl)amino]propanamide
SMILESCCC(=O)N(C)[C@@H](C)C(=O)NCCNc1cc(Nc2ncc(-c3ccccc3)s2)nc(C)n1
InChIInChI=1S/C23H29N7O2S/c1-5-21(31)30(4)15(2)22(32)25-12-11-24-19-13-20(28-16(3)27-19)29-23-26-14-18(33-23)17-9-7-6-8-10-17/h6-10,13-15H,5,11-12H2,1-4H3,(H,25,32)(H2,24,26,27,28,29)/t15-/m0/s1
InChIKeyBQLXEOGPKVYNFC-HNNXBMFYSA-N
XLogP3.44
TPSA112.14 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.60
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]-2-[methyl(propanoyl)amino]propanamide?
The IUPAC name of (2S)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]-2-[methyl(propanoyl)amino]propanamide (CID 155589730) is (2S)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]-2-[methyl(propanoyl)amino]propanamide.
What is the SMILES notation for (2S)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]-2-[methyl(propanoyl)amino]propanamide?
The canonical SMILES for (2S)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]-2-[methyl(propanoyl)amino]propanamide is CCC(=O)N(C)[C@@H](C)C(=O)NCCNc1cc(Nc2ncc(-c3ccccc3)s2)nc(C)n1.
What is the InChIKey of (2S)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]-2-[methyl(propanoyl)amino]propanamide?
The InChIKey is BQLXEOGPKVYNFC-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H29N7O2S/c1-5-21(31)30(4)15(2)22(32)25-12-11-24-19-13-20(28-16(3)27-19)29-23-26-14-18(33-23)17-9-7-6-8-10-17/h6-10,13-15H,5,11-12H2,1-4H3,(H,25,32)(H2,24,26,27,28,29)/t15-/m0/s1.
What are the key properties of (2S)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]-2-[methyl(propanoyl)amino]propanamide?
(2S)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]-2-[methyl(propanoyl)amino]propanamide has a molecular weight of 467.60 g/mol, XLogP of 3.44, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]-2-[methyl(propanoyl)amino]propanamide is sourced from PubChem (CID 155589730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).