8-[2-[(1-benzylpiperidin-4-yl)amino]-1,3-thiazol-4-yl]-2-[(4-fluorophenoxy)methyl]-3H-pyrido[3,4-d]pyrimidin-4-one

C29H27FN6O2S — CID 137053301

IUPAC8-[2-[(1-benzylpiperidin-4-yl)amino]-1,3-thiazol-4-yl]-2-[(4-fluorophenoxy)methyl]-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(COc2ccc(F)cc2)nc2c(-c3csc(NC4CCN(Cc5ccccc5)CC4)n3)nccc12
InChIInChI=1S/C29H27FN6O2S/c30-20-6-8-22(9-7-20)38-17-25-34-26-23(28(37)35-25)10-13-31-27(26)24-18-39-29(33-24)32-21-11-14-36(15-12-21)16-19-4-2-1-3-5-19/h1-10,13,18,21H,11-12,14-17H2,(H,32,33)(H,34,35,37)
InChIKeyXWNXLHUXQIPQTH-UHFFFAOYSA-N
MW542.64 g/mol
LogP5.24
Rot. Bonds8

About 8-[2-[(1-benzylpiperidin-4-yl)amino]-1,3-thiazol-4-yl]-2-[(4-fluorophenoxy)methyl]-3H-pyrido[3,4-d]pyrimidin-4-one

8-[2-[(1-benzylpiperidin-4-yl)amino]-1,3-thiazol-4-yl]-2-[(4-fluorophenoxy)methyl]-3H-pyrido[3,4-d]pyrimidin-4-one (PubChem CID 137053301) has the molecular formula C29H27FN6O2S and a molecular weight of 542.64 g/mol. Its IUPAC name is 8-[2-[(1-benzylpiperidin-4-yl)amino]-1,3-thiazol-4-yl]-2-[(4-fluorophenoxy)methyl]-3H-pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name8-[2-[(1-benzylpiperidin-4-yl)amino]-1,3-thiazol-4-yl]-2-[(4-fluorophenoxy)methyl]-3H-pyrido[3,4-d]pyrimidin-4-one
PubChem CID137053301
Molecular FormulaC29H27FN6O2S
Molecular Weight542.64 g/mol
Exact Mass542.19
IUPAC Name8-[2-[(1-benzylpiperidin-4-yl)amino]-1,3-thiazol-4-yl]-2-[(4-fluorophenoxy)methyl]-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(COc2ccc(F)cc2)nc2c(-c3csc(NC4CCN(Cc5ccccc5)CC4)n3)nccc12
InChIInChI=1S/C29H27FN6O2S/c30-20-6-8-22(9-7-20)38-17-25-34-26-23(28(37)35-25)10-13-31-27(26)24-18-39-29(33-24)32-21-11-14-36(15-12-21)16-19-4-2-1-3-5-19/h1-10,13,18,21H,11-12,14-17H2,(H,32,33)(H,34,35,37)
InChIKeyXWNXLHUXQIPQTH-UHFFFAOYSA-N
XLogP5.24
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.64
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-[2-[(1-benzylpiperidin-4-yl)amino]-1,3-thiazol-4-yl]-2-[(4-fluorophenoxy)methyl]-3H-pyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 8-[2-[(1-benzylpiperidin-4-yl)amino]-1,3-thiazol-4-yl]-2-[(4-fluorophenoxy)methyl]-3H-pyrido[3,4-d]pyrimidin-4-one (CID 137053301) is 8-[2-[(1-benzylpiperidin-4-yl)amino]-1,3-thiazol-4-yl]-2-[(4-fluorophenoxy)methyl]-3H-pyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 8-[2-[(1-benzylpiperidin-4-yl)amino]-1,3-thiazol-4-yl]-2-[(4-fluorophenoxy)methyl]-3H-pyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 8-[2-[(1-benzylpiperidin-4-yl)amino]-1,3-thiazol-4-yl]-2-[(4-fluorophenoxy)methyl]-3H-pyrido[3,4-d]pyrimidin-4-one is O=c1[nH]c(COc2ccc(F)cc2)nc2c(-c3csc(NC4CCN(Cc5ccccc5)CC4)n3)nccc12.
What is the InChIKey of 8-[2-[(1-benzylpiperidin-4-yl)amino]-1,3-thiazol-4-yl]-2-[(4-fluorophenoxy)methyl]-3H-pyrido[3,4-d]pyrimidin-4-one?
The InChIKey is XWNXLHUXQIPQTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN6O2S/c30-20-6-8-22(9-7-20)38-17-25-34-26-23(28(37)35-25)10-13-31-27(26)24-18-39-29(33-24)32-21-11-14-36(15-12-21)16-19-4-2-1-3-5-19/h1-10,13,18,21H,11-12,14-17H2,(H,32,33)(H,34,35,37).
What are the key properties of 8-[2-[(1-benzylpiperidin-4-yl)amino]-1,3-thiazol-4-yl]-2-[(4-fluorophenoxy)methyl]-3H-pyrido[3,4-d]pyrimidin-4-one?
8-[2-[(1-benzylpiperidin-4-yl)amino]-1,3-thiazol-4-yl]-2-[(4-fluorophenoxy)methyl]-3H-pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 542.64 g/mol, XLogP of 5.24, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-[(1-benzylpiperidin-4-yl)amino]-1,3-thiazol-4-yl]-2-[(4-fluorophenoxy)methyl]-3H-pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 137053301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).