1-[3-[2-methyl-6-[(4-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]azetidin-1-yl]-3-(1-methylpyrazol-4-yl)prop-2-en-1-one

C19H21N7OS — CID 171147362

IUPAC1-[3-[2-methyl-6-[(4-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]azetidin-1-yl]-3-(1-methylpyrazol-4-yl)prop-2-en-1-one
SMILESCc1csc(Nc2cc(C3CN(C(=O)C=Cc4cnn(C)c4)C3)nc(C)n2)n1
InChIInChI=1S/C19H21N7OS/c1-12-11-28-19(21-12)24-17-6-16(22-13(2)23-17)15-9-26(10-15)18(27)5-4-14-7-20-25(3)8-14/h4-8,11,15H,9-10H2,1-3H3,(H,21,22,23,24)
InChIKeyPGQAKKOAMHTEDD-UHFFFAOYSA-N
MW395.49 g/mol
LogP2.67
Rot. Bonds5

About 1-[3-[2-methyl-6-[(4-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]azetidin-1-yl]-3-(1-methylpyrazol-4-yl)prop-2-en-1-one

1-[3-[2-methyl-6-[(4-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]azetidin-1-yl]-3-(1-methylpyrazol-4-yl)prop-2-en-1-one (PubChem CID 171147362) has the molecular formula C19H21N7OS and a molecular weight of 395.49 g/mol. Its IUPAC name is 1-[3-[2-methyl-6-[(4-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]azetidin-1-yl]-3-(1-methylpyrazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[2-methyl-6-[(4-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]azetidin-1-yl]-3-(1-methylpyrazol-4-yl)prop-2-en-1-one
PubChem CID171147362
Molecular FormulaC19H21N7OS
Molecular Weight395.49 g/mol
Exact Mass395.15
IUPAC Name1-[3-[2-methyl-6-[(4-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]azetidin-1-yl]-3-(1-methylpyrazol-4-yl)prop-2-en-1-one
SMILESCc1csc(Nc2cc(C3CN(C(=O)C=Cc4cnn(C)c4)C3)nc(C)n2)n1
InChIInChI=1S/C19H21N7OS/c1-12-11-28-19(21-12)24-17-6-16(22-13(2)23-17)15-9-26(10-15)18(27)5-4-14-7-20-25(3)8-14/h4-8,11,15H,9-10H2,1-3H3,(H,21,22,23,24)
InChIKeyPGQAKKOAMHTEDD-UHFFFAOYSA-N
XLogP2.67
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.49
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[3-[2-methyl-6-[(4-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]azetidin-1-yl]-3-(1-methylpyrazol-4-yl)prop-2-en-1-one?
The IUPAC name of 1-[3-[2-methyl-6-[(4-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]azetidin-1-yl]-3-(1-methylpyrazol-4-yl)prop-2-en-1-one (CID 171147362) is 1-[3-[2-methyl-6-[(4-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]azetidin-1-yl]-3-(1-methylpyrazol-4-yl)prop-2-en-1-one.
What is the SMILES notation for 1-[3-[2-methyl-6-[(4-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]azetidin-1-yl]-3-(1-methylpyrazol-4-yl)prop-2-en-1-one?
The canonical SMILES for 1-[3-[2-methyl-6-[(4-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]azetidin-1-yl]-3-(1-methylpyrazol-4-yl)prop-2-en-1-one is Cc1csc(Nc2cc(C3CN(C(=O)C=Cc4cnn(C)c4)C3)nc(C)n2)n1.
What is the InChIKey of 1-[3-[2-methyl-6-[(4-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]azetidin-1-yl]-3-(1-methylpyrazol-4-yl)prop-2-en-1-one?
The InChIKey is PGQAKKOAMHTEDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N7OS/c1-12-11-28-19(21-12)24-17-6-16(22-13(2)23-17)15-9-26(10-15)18(27)5-4-14-7-20-25(3)8-14/h4-8,11,15H,9-10H2,1-3H3,(H,21,22,23,24).
What are the key properties of 1-[3-[2-methyl-6-[(4-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]azetidin-1-yl]-3-(1-methylpyrazol-4-yl)prop-2-en-1-one?
1-[3-[2-methyl-6-[(4-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]azetidin-1-yl]-3-(1-methylpyrazol-4-yl)prop-2-en-1-one has a molecular weight of 395.49 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-methyl-6-[(4-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]azetidin-1-yl]-3-(1-methylpyrazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 171147362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).