1-[4-[5-(2-methylphenyl)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]-4-thiophen-2-ylbutan-1-one

C29H30N4OS — CID 42322113

IUPAC1-[4-[5-(2-methylphenyl)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]-4-thiophen-2-ylbutan-1-one
SMILESCc1ccccc1-c1cnc(-c2cccnc2)nc1C1CCN(C(=O)CCCc2cccs2)CC1
InChIInChI=1S/C29H30N4OS/c1-21-7-2-3-11-25(21)26-20-31-29(23-8-5-15-30-19-23)32-28(26)22-13-16-33(17-14-22)27(34)12-4-9-24-10-6-18-35-24/h2-3,5-8,10-11,15,18-20,22H,4,9,12-14,16-17H2,1H3
InChIKeyGZSNISIYSAHJMW-UHFFFAOYSA-N
MW482.65 g/mol
LogP6.30
Rot. Bonds7

About 1-[4-[5-(2-methylphenyl)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]-4-thiophen-2-ylbutan-1-one

1-[4-[5-(2-methylphenyl)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]-4-thiophen-2-ylbutan-1-one (PubChem CID 42322113) has the molecular formula C29H30N4OS and a molecular weight of 482.65 g/mol. Its IUPAC name is 1-[4-[5-(2-methylphenyl)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]-4-thiophen-2-ylbutan-1-one.

Molecular Properties

Compound Name1-[4-[5-(2-methylphenyl)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]-4-thiophen-2-ylbutan-1-one
PubChem CID42322113
Molecular FormulaC29H30N4OS
Molecular Weight482.65 g/mol
Exact Mass482.21
IUPAC Name1-[4-[5-(2-methylphenyl)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]-4-thiophen-2-ylbutan-1-one
SMILESCc1ccccc1-c1cnc(-c2cccnc2)nc1C1CCN(C(=O)CCCc2cccs2)CC1
InChIInChI=1S/C29H30N4OS/c1-21-7-2-3-11-25(21)26-20-31-29(23-8-5-15-30-19-23)32-28(26)22-13-16-33(17-14-22)27(34)12-4-9-24-10-6-18-35-24/h2-3,5-8,10-11,15,18-20,22H,4,9,12-14,16-17H2,1H3
InChIKeyGZSNISIYSAHJMW-UHFFFAOYSA-N
XLogP6.30
TPSA58.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.65
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(2-methylphenyl)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]-4-thiophen-2-ylbutan-1-one?
The IUPAC name of 1-[4-[5-(2-methylphenyl)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]-4-thiophen-2-ylbutan-1-one (CID 42322113) is 1-[4-[5-(2-methylphenyl)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]-4-thiophen-2-ylbutan-1-one.
What is the SMILES notation for 1-[4-[5-(2-methylphenyl)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]-4-thiophen-2-ylbutan-1-one?
The canonical SMILES for 1-[4-[5-(2-methylphenyl)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]-4-thiophen-2-ylbutan-1-one is Cc1ccccc1-c1cnc(-c2cccnc2)nc1C1CCN(C(=O)CCCc2cccs2)CC1.
What is the InChIKey of 1-[4-[5-(2-methylphenyl)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]-4-thiophen-2-ylbutan-1-one?
The InChIKey is GZSNISIYSAHJMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4OS/c1-21-7-2-3-11-25(21)26-20-31-29(23-8-5-15-30-19-23)32-28(26)22-13-16-33(17-14-22)27(34)12-4-9-24-10-6-18-35-24/h2-3,5-8,10-11,15,18-20,22H,4,9,12-14,16-17H2,1H3.
What are the key properties of 1-[4-[5-(2-methylphenyl)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]-4-thiophen-2-ylbutan-1-one?
1-[4-[5-(2-methylphenyl)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]-4-thiophen-2-ylbutan-1-one has a molecular weight of 482.65 g/mol, XLogP of 6.30, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-(2-methylphenyl)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]-4-thiophen-2-ylbutan-1-one is sourced from PubChem (CID 42322113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).