1-[2-[6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-methylpyrimidin-4-yl]piperidin-1-yl]-3-(1H-imidazol-5-yl)prop-2-en-1-one

C21H25N7OS — CID 171147376

IUPAC1-[2-[6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-methylpyrimidin-4-yl]piperidin-1-yl]-3-(1H-imidazol-5-yl)prop-2-en-1-one
SMILESCc1nc(Nc2nc(C)c(C)s2)cc(C2CCCCN2C(=O)C=Cc2cnc[nH]2)n1
InChIInChI=1S/C21H25N7OS/c1-13-14(2)30-21(24-13)27-19-10-17(25-15(3)26-19)18-6-4-5-9-28(18)20(29)8-7-16-11-22-12-23-16/h7-8,10-12,18H,4-6,9H2,1-3H3,(H,22,23)(H,24,25,26,27)
InChIKeyYKYJLESKFOGFSH-UHFFFAOYSA-N
MW423.55 g/mol
LogP4.09
Rot. Bonds5

About 1-[2-[6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-methylpyrimidin-4-yl]piperidin-1-yl]-3-(1H-imidazol-5-yl)prop-2-en-1-one

1-[2-[6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-methylpyrimidin-4-yl]piperidin-1-yl]-3-(1H-imidazol-5-yl)prop-2-en-1-one (PubChem CID 171147376) has the molecular formula C21H25N7OS and a molecular weight of 423.55 g/mol. Its IUPAC name is 1-[2-[6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-methylpyrimidin-4-yl]piperidin-1-yl]-3-(1H-imidazol-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[2-[6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-methylpyrimidin-4-yl]piperidin-1-yl]-3-(1H-imidazol-5-yl)prop-2-en-1-one
PubChem CID171147376
Molecular FormulaC21H25N7OS
Molecular Weight423.55 g/mol
Exact Mass423.18
IUPAC Name1-[2-[6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-methylpyrimidin-4-yl]piperidin-1-yl]-3-(1H-imidazol-5-yl)prop-2-en-1-one
SMILESCc1nc(Nc2nc(C)c(C)s2)cc(C2CCCCN2C(=O)C=Cc2cnc[nH]2)n1
InChIInChI=1S/C21H25N7OS/c1-13-14(2)30-21(24-13)27-19-10-17(25-15(3)26-19)18-6-4-5-9-28(18)20(29)8-7-16-11-22-12-23-16/h7-8,10-12,18H,4-6,9H2,1-3H3,(H,22,23)(H,24,25,26,27)
InChIKeyYKYJLESKFOGFSH-UHFFFAOYSA-N
XLogP4.09
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.55
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-methylpyrimidin-4-yl]piperidin-1-yl]-3-(1H-imidazol-5-yl)prop-2-en-1-one?
The IUPAC name of 1-[2-[6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-methylpyrimidin-4-yl]piperidin-1-yl]-3-(1H-imidazol-5-yl)prop-2-en-1-one (CID 171147376) is 1-[2-[6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-methylpyrimidin-4-yl]piperidin-1-yl]-3-(1H-imidazol-5-yl)prop-2-en-1-one.
What is the SMILES notation for 1-[2-[6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-methylpyrimidin-4-yl]piperidin-1-yl]-3-(1H-imidazol-5-yl)prop-2-en-1-one?
The canonical SMILES for 1-[2-[6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-methylpyrimidin-4-yl]piperidin-1-yl]-3-(1H-imidazol-5-yl)prop-2-en-1-one is Cc1nc(Nc2nc(C)c(C)s2)cc(C2CCCCN2C(=O)C=Cc2cnc[nH]2)n1.
What is the InChIKey of 1-[2-[6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-methylpyrimidin-4-yl]piperidin-1-yl]-3-(1H-imidazol-5-yl)prop-2-en-1-one?
The InChIKey is YKYJLESKFOGFSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N7OS/c1-13-14(2)30-21(24-13)27-19-10-17(25-15(3)26-19)18-6-4-5-9-28(18)20(29)8-7-16-11-22-12-23-16/h7-8,10-12,18H,4-6,9H2,1-3H3,(H,22,23)(H,24,25,26,27).
What are the key properties of 1-[2-[6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-methylpyrimidin-4-yl]piperidin-1-yl]-3-(1H-imidazol-5-yl)prop-2-en-1-one?
1-[2-[6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-methylpyrimidin-4-yl]piperidin-1-yl]-3-(1H-imidazol-5-yl)prop-2-en-1-one has a molecular weight of 423.55 g/mol, XLogP of 4.09, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-methylpyrimidin-4-yl]piperidin-1-yl]-3-(1H-imidazol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 171147376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).