(E)-1-[3-[2-methyl-6-[(6-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one

C23H26N6OS — CID 132766887

IUPAC(E)-1-[3-[2-methyl-6-[(6-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one
SMILESCc1cccc(Nc2cc(C3CCCN(C(=O)/C=C/c4csc(C)n4)C3)nc(C)n2)n1
InChIInChI=1S/C23H26N6OS/c1-15-6-4-8-21(24-15)28-22-12-20(25-16(2)26-22)18-7-5-11-29(13-18)23(30)10-9-19-14-31-17(3)27-19/h4,6,8-10,12,14,18H,5,7,11,13H2,1-3H3,(H,24,25,26,28)/b10-9+
InChIKeySRDZMCRIWCLIKV-MDZDMXLPSA-N
MW434.57 g/mol
LogP4.42
Rot. Bonds5

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

(E)-1-[3-[2-methyl-6-[(6-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one (PubChem CID 132766887) has the molecular formula C23H26N6OS and a molecular weight of 434.57 g/mol. Its IUPAC name is (E)-1-[3-[2-methyl-6-[(6-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[3-[2-methyl-6-[(6-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one
PubChem CID132766887
Molecular FormulaC23H26N6OS
Molecular Weight434.57 g/mol
Exact Mass434.19
IUPAC Name(E)-1-[3-[2-methyl-6-[(6-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one
SMILESCc1cccc(Nc2cc(C3CCCN(C(=O)/C=C/c4csc(C)n4)C3)nc(C)n2)n1
InChIInChI=1S/C23H26N6OS/c1-15-6-4-8-21(24-15)28-22-12-20(25-16(2)26-22)18-7-5-11-29(13-18)23(30)10-9-19-14-31-17(3)27-19/h4,6,8-10,12,14,18H,5,7,11,13H2,1-3H3,(H,24,25,26,28)/b10-9+
InChIKeySRDZMCRIWCLIKV-MDZDMXLPSA-N
XLogP4.42
TPSA83.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.57
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-1-[3-[2-methyl-6-[(6-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one with MolForge

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Related Compounds

(E)-1-[3-[2-methyl-6-(1,3,4-thiadiazol-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one
CID 132766736
3-(2-methyl-1,3-thiazol-4-yl)-1-[3-[2-(pyridin-2-ylamino)-1,3-thiazol-4-yl]piperidin-1-yl]prop-2-en-1-one
CID 171147302
(E)-1-[3-[6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-methylpyrimidin-4-yl]piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 132766865
(E)-3-(2-methyl-1,3-thiazol-4-yl)-1-[3-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]methyl]piperidin-1-yl]prop-2-en-1-one
CID 132766568
2-methyl-N-(6-methyl-2-pyridinyl)-6-[(3S)-1-propan-2-ylsulfonylpiperidin-3-yl]pyrimidin-4-amine
CID 95823853
2-[1-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]piperidin-3-yl]acetic acid
CID 76954170
(E)-3-(1H-imidazol-5-yl)-1-[3-[2-[(6-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]prop-2-en-1-one
CID 132765793
(E)-3-(1H-imidazol-5-yl)-1-[3-[2-methyl-6-[(4-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 132765965
6-[(3S)-1-(1H-imidazol-5-ylmethyl)piperidin-3-yl]-2-methyl-N-(6-methyl-2-pyridinyl)pyrimidin-4-amine
CID 125026546
(E)-1-[3-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
CID 132766483
(E)-1-[3-[2-methyl-6-(1,3-thiazol-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-3-pyridin-3-ylprop-2-en-1-one
CID 132765889
(E)-4-(dimethylamino)-1-[3-[2-[(6-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]but-2-en-1-one
CID 132765628

Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-[2-methyl-6-[(6-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-[3-[2-methyl-6-[(6-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one (CID 132766887) is (E)-1-[3-[2-methyl-6-[(6-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[3-[2-methyl-6-[(6-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[3-[2-methyl-6-[(6-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one is Cc1cccc(Nc2cc(C3CCCN(C(=O)/C=C/c4csc(C)n4)C3)nc(C)n2)n1.
What is the InChIKey of (E)-1-[3-[2-methyl-6-[(6-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one?
The InChIKey is SRDZMCRIWCLIKV-MDZDMXLPSA-N. The full InChI is InChI=1S/C23H26N6OS/c1-15-6-4-8-21(24-15)28-22-12-20(25-16(2)26-22)18-7-5-11-29(13-18)23(30)10-9-19-14-31-17(3)27-19/h4,6,8-10,12,14,18H,5,7,11,13H2,1-3H3,(H,24,25,26,28)/b10-9+.
What are the key properties of (E)-1-[3-[2-methyl-6-[(6-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one?
(E)-1-[3-[2-methyl-6-[(6-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one has a molecular weight of 434.57 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3-[2-methyl-6-[(6-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 132766887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).