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

C21H25N7OS — CID 132766634

IUPAC(E)-1-[2-[4-methyl-6-[(4-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]piperidin-1-yl]-3-(1-methylpyrazol-4-yl)prop-2-en-1-one
SMILESCc1cc(Nc2nc(C)cs2)nc(C2CCCCN2C(=O)/C=C/c2cnn(C)c2)n1
InChIInChI=1S/C21H25N7OS/c1-14-10-18(26-21-24-15(2)13-30-21)25-20(23-14)17-6-4-5-9-28(17)19(29)8-7-16-11-22-27(3)12-16/h7-8,10-13,17H,4-6,9H2,1-3H3,(H,23,24,25,26)/b8-7+
InChIKeyLRUNBIQVZUYTOC-BQYQJAHWSA-N
MW423.55 g/mol
LogP3.79
Rot. Bonds5

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

(E)-1-[2-[4-methyl-6-[(4-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]piperidin-1-yl]-3-(1-methylpyrazol-4-yl)prop-2-en-1-one (PubChem CID 132766634) has the molecular formula C21H25N7OS and a molecular weight of 423.55 g/mol. Its IUPAC name is (E)-1-[2-[4-methyl-6-[(4-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]piperidin-1-yl]-3-(1-methylpyrazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[2-[4-methyl-6-[(4-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]piperidin-1-yl]-3-(1-methylpyrazol-4-yl)prop-2-en-1-one
PubChem CID132766634
Molecular FormulaC21H25N7OS
Molecular Weight423.55 g/mol
Exact Mass423.18
IUPAC Name(E)-1-[2-[4-methyl-6-[(4-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]piperidin-1-yl]-3-(1-methylpyrazol-4-yl)prop-2-en-1-one
SMILESCc1cc(Nc2nc(C)cs2)nc(C2CCCCN2C(=O)/C=C/c2cnn(C)c2)n1
InChIInChI=1S/C21H25N7OS/c1-14-10-18(26-21-24-15(2)13-30-21)25-20(23-14)17-6-4-5-9-28(17)19(29)8-7-16-11-22-27(3)12-16/h7-8,10-13,17H,4-6,9H2,1-3H3,(H,23,24,25,26)/b8-7+
InChIKeyLRUNBIQVZUYTOC-BQYQJAHWSA-N
XLogP3.79
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.55
LogP ≤ 53.79
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 (E)-1-[2-[4-methyl-6-[(4-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]piperidin-1-yl]-3-(1-methylpyrazol-4-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-[2-[4-methyl-6-[(4-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]piperidin-1-yl]-3-(1-methylpyrazol-4-yl)prop-2-en-1-one (CID 132766634) is (E)-1-[2-[4-methyl-6-[(4-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]piperidin-1-yl]-3-(1-methylpyrazol-4-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[2-[4-methyl-6-[(4-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]piperidin-1-yl]-3-(1-methylpyrazol-4-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[2-[4-methyl-6-[(4-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]piperidin-1-yl]-3-(1-methylpyrazol-4-yl)prop-2-en-1-one is Cc1cc(Nc2nc(C)cs2)nc(C2CCCCN2C(=O)/C=C/c2cnn(C)c2)n1.
What is the InChIKey of (E)-1-[2-[4-methyl-6-[(4-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]piperidin-1-yl]-3-(1-methylpyrazol-4-yl)prop-2-en-1-one?
The InChIKey is LRUNBIQVZUYTOC-BQYQJAHWSA-N. The full InChI is InChI=1S/C21H25N7OS/c1-14-10-18(26-21-24-15(2)13-30-21)25-20(23-14)17-6-4-5-9-28(17)19(29)8-7-16-11-22-27(3)12-16/h7-8,10-13,17H,4-6,9H2,1-3H3,(H,23,24,25,26)/b8-7+.
What are the key properties of (E)-1-[2-[4-methyl-6-[(4-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]piperidin-1-yl]-3-(1-methylpyrazol-4-yl)prop-2-en-1-one?
(E)-1-[2-[4-methyl-6-[(4-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]piperidin-1-yl]-3-(1-methylpyrazol-4-yl)prop-2-en-1-one has a molecular weight of 423.55 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2-[4-methyl-6-[(4-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]piperidin-1-yl]-3-(1-methylpyrazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 132766634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).