(2S)-4-methyl-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]-1-prop-2-enoylpiperazine-2-carboxamide

C25H29N7O3S — CID 155589654

IUPAC(2S)-4-methyl-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]-1-prop-2-enoylpiperazine-2-carboxamide
SMILESC=CC(=O)N1CCN(C)C[C@H]1C(=O)NCCOc1cc(Nc2ncc(-c3ccccc3)s2)nc(C)n1
InChIInChI=1S/C25H29N7O3S/c1-4-23(33)32-12-11-31(3)16-19(32)24(34)26-10-13-35-22-14-21(28-17(2)29-22)30-25-27-15-20(36-25)18-8-6-5-7-9-18/h4-9,14-15,19H,1,10-13,16H2,2-3H3,(H,26,34)(H,27,28,29,30)/t19-/m0/s1
InChIKeyCNJXNBBHNLDGTF-IBGZPJMESA-N
MW507.62 g/mol
LogP2.48
Rot. Bonds9

About (2S)-4-methyl-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]-1-prop-2-enoylpiperazine-2-carboxamide

(2S)-4-methyl-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]-1-prop-2-enoylpiperazine-2-carboxamide (PubChem CID 155589654) has the molecular formula C25H29N7O3S and a molecular weight of 507.62 g/mol. Its IUPAC name is (2S)-4-methyl-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]-1-prop-2-enoylpiperazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-4-methyl-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]-1-prop-2-enoylpiperazine-2-carboxamide
PubChem CID155589654
Molecular FormulaC25H29N7O3S
Molecular Weight507.62 g/mol
Exact Mass507.21
IUPAC Name(2S)-4-methyl-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]-1-prop-2-enoylpiperazine-2-carboxamide
SMILESC=CC(=O)N1CCN(C)C[C@H]1C(=O)NCCOc1cc(Nc2ncc(-c3ccccc3)s2)nc(C)n1
InChIInChI=1S/C25H29N7O3S/c1-4-23(33)32-12-11-31(3)16-19(32)24(34)26-10-13-35-22-14-21(28-17(2)29-22)30-25-27-15-20(36-25)18-8-6-5-7-9-18/h4-9,14-15,19H,1,10-13,16H2,2-3H3,(H,26,34)(H,27,28,29,30)/t19-/m0/s1
InChIKeyCNJXNBBHNLDGTF-IBGZPJMESA-N
XLogP2.48
TPSA112.58 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.62
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2S)-4-methyl-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]-1-prop-2-enoylpiperazine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]-1-prop-2-enoylpiperazine-2-carboxamide?
The IUPAC name of (2S)-4-methyl-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]-1-prop-2-enoylpiperazine-2-carboxamide (CID 155589654) is (2S)-4-methyl-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]-1-prop-2-enoylpiperazine-2-carboxamide.
What is the SMILES notation for (2S)-4-methyl-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]-1-prop-2-enoylpiperazine-2-carboxamide?
The canonical SMILES for (2S)-4-methyl-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]-1-prop-2-enoylpiperazine-2-carboxamide is C=CC(=O)N1CCN(C)C[C@H]1C(=O)NCCOc1cc(Nc2ncc(-c3ccccc3)s2)nc(C)n1.
What is the InChIKey of (2S)-4-methyl-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]-1-prop-2-enoylpiperazine-2-carboxamide?
The InChIKey is CNJXNBBHNLDGTF-IBGZPJMESA-N. The full InChI is InChI=1S/C25H29N7O3S/c1-4-23(33)32-12-11-31(3)16-19(32)24(34)26-10-13-35-22-14-21(28-17(2)29-22)30-25-27-15-20(36-25)18-8-6-5-7-9-18/h4-9,14-15,19H,1,10-13,16H2,2-3H3,(H,26,34)(H,27,28,29,30)/t19-/m0/s1.
What are the key properties of (2S)-4-methyl-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]-1-prop-2-enoylpiperazine-2-carboxamide?
(2S)-4-methyl-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]-1-prop-2-enoylpiperazine-2-carboxamide has a molecular weight of 507.62 g/mol, XLogP of 2.48, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]-1-prop-2-enoylpiperazine-2-carboxamide is sourced from PubChem (CID 155589654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).