[4-[7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]-(5-phenylthiophen-2-yl)methanone

C28H30N6OS — CID 162748309

IUPAC[4-[7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]-(5-phenylthiophen-2-yl)methanone
SMILESCN1CCN(c2cnc3c(C4CCN(C(=O)c5ccc(-c6ccccc6)s5)CC4)ncnc3c2)CC1
InChIInChI=1S/C28H30N6OS/c1-32-13-15-33(16-14-32)22-17-23-27(29-18-22)26(31-19-30-23)21-9-11-34(12-10-21)28(35)25-8-7-24(36-25)20-5-3-2-4-6-20/h2-8,17-19,21H,9-16H2,1H3
InChIKeyPXSJJOLNIUMFJW-UHFFFAOYSA-N
MW498.66 g/mol
LogP4.52
Rot. Bonds4

About [4-[7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]-(5-phenylthiophen-2-yl)methanone

[4-[7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]-(5-phenylthiophen-2-yl)methanone (PubChem CID 162748309) has the molecular formula C28H30N6OS and a molecular weight of 498.66 g/mol. Its IUPAC name is [4-[7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]-(5-phenylthiophen-2-yl)methanone.

Molecular Properties

Compound Name[4-[7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]-(5-phenylthiophen-2-yl)methanone
PubChem CID162748309
Molecular FormulaC28H30N6OS
Molecular Weight498.66 g/mol
Exact Mass498.22
IUPAC Name[4-[7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]-(5-phenylthiophen-2-yl)methanone
SMILESCN1CCN(c2cnc3c(C4CCN(C(=O)c5ccc(-c6ccccc6)s5)CC4)ncnc3c2)CC1
InChIInChI=1S/C28H30N6OS/c1-32-13-15-33(16-14-32)22-17-23-27(29-18-22)26(31-19-30-23)21-9-11-34(12-10-21)28(35)25-8-7-24(36-25)20-5-3-2-4-6-20/h2-8,17-19,21H,9-16H2,1H3
InChIKeyPXSJJOLNIUMFJW-UHFFFAOYSA-N
XLogP4.52
TPSA65.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.66
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(3-(2-(2-Aminopyrimidin-5-yl)-4-morpholinothieno[3,2-d]pyrimidin-6-yl)phenyl)(4-methylpiperazin-1-yl)methanone
CID 25109378
4-[4-[1-[5-[2-[(Dimethylamino)methyl]phenyl]thiophen-2-yl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]piperazin-2-one
CID 146197277
Fovinaciclib
CID 132136461
6-cyclopropyl-N-[5-[[(1R)-1-phenylethyl]carbamoyl]thiophen-2-yl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide
CID 165415097
2-[4-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thien-2-ylcarbonyl)-1-piperazinyl]pyrimidine
CID 1244298
N-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-thiophen-2-ylacetamide
CID 26742366
5-Methyl-2-[(2-pyridinylmethyl)thio]-4-[1-(4,5,6,7-tetrahydro-2-benzothien-1-ylcarbonyl)-3-piperidinyl]pyrimidine
CID 45166426
[4-(4-Methylthiophen-2-yl)phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 118708989
[4-(5-Methylthiophen-2-yl)phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 118708990
N-(6-methyl-3-phenylsulfanylpyrido[2,3-b]pyrazin-7-yl)benzamide
CID 137655214
[3-(7-Methylimidazo[1,2-a]pyrimidin-5-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 162661190
[4-[[4-(1-Benzothiophen-2-yl)pyrimidin-2-yl]amino]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 168282216

Frequently Asked Questions

What is the IUPAC name of [4-[7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]-(5-phenylthiophen-2-yl)methanone?
The IUPAC name of [4-[7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]-(5-phenylthiophen-2-yl)methanone (CID 162748309) is [4-[7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]-(5-phenylthiophen-2-yl)methanone.
What is the SMILES notation for [4-[7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]-(5-phenylthiophen-2-yl)methanone?
The canonical SMILES for [4-[7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]-(5-phenylthiophen-2-yl)methanone is CN1CCN(c2cnc3c(C4CCN(C(=O)c5ccc(-c6ccccc6)s5)CC4)ncnc3c2)CC1.
What is the InChIKey of [4-[7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]-(5-phenylthiophen-2-yl)methanone?
The InChIKey is PXSJJOLNIUMFJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6OS/c1-32-13-15-33(16-14-32)22-17-23-27(29-18-22)26(31-19-30-23)21-9-11-34(12-10-21)28(35)25-8-7-24(36-25)20-5-3-2-4-6-20/h2-8,17-19,21H,9-16H2,1H3.
What are the key properties of [4-[7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]-(5-phenylthiophen-2-yl)methanone?
[4-[7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]-(5-phenylthiophen-2-yl)methanone has a molecular weight of 498.66 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]-(5-phenylthiophen-2-yl)methanone is sourced from PubChem (CID 162748309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).