4-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-6-[4-[(1-hydroxycyclopentyl)methoxy]phenyl]pyrido[3,2-d]pyrimidine-8-carboxamide

C25H29FN6O3 — CID 169243041

IUPAC4-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-6-[4-[(1-hydroxycyclopentyl)methoxy]phenyl]pyrido[3,2-d]pyrimidine-8-carboxamide
SMILESNC(=O)c1cc(-c2ccc(OCC3(O)CCCC3)cc2)nc2c(N[C@@H]3CNC[C@@H](F)C3)ncnc12
InChIInChI=1S/C25H29FN6O3/c26-16-9-17(12-28-11-16)31-24-22-21(29-14-30-24)19(23(27)33)10-20(32-22)15-3-5-18(6-4-15)35-13-25(34)7-1-2-8-25/h3-6,10,14,16-17,28,34H,1-2,7-9,11-13H2,(H2,27,33)(H,29,30,31)/t16-,17-/m0/s1
InChIKeyYYQBPAAITYYEAL-IRXDYDNUSA-N
MW480.54 g/mol
LogP2.59
Rot. Bonds7

About 4-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-6-[4-[(1-hydroxycyclopentyl)methoxy]phenyl]pyrido[3,2-d]pyrimidine-8-carboxamide

4-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-6-[4-[(1-hydroxycyclopentyl)methoxy]phenyl]pyrido[3,2-d]pyrimidine-8-carboxamide (PubChem CID 169243041) has the molecular formula C25H29FN6O3 and a molecular weight of 480.54 g/mol. Its IUPAC name is 4-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-6-[4-[(1-hydroxycyclopentyl)methoxy]phenyl]pyrido[3,2-d]pyrimidine-8-carboxamide.

Molecular Properties

Compound Name4-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-6-[4-[(1-hydroxycyclopentyl)methoxy]phenyl]pyrido[3,2-d]pyrimidine-8-carboxamide
PubChem CID169243041
Molecular FormulaC25H29FN6O3
Molecular Weight480.54 g/mol
Exact Mass480.23
IUPAC Name4-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-6-[4-[(1-hydroxycyclopentyl)methoxy]phenyl]pyrido[3,2-d]pyrimidine-8-carboxamide
SMILESNC(=O)c1cc(-c2ccc(OCC3(O)CCCC3)cc2)nc2c(N[C@@H]3CNC[C@@H](F)C3)ncnc12
InChIInChI=1S/C25H29FN6O3/c26-16-9-17(12-28-11-16)31-24-22-21(29-14-30-24)19(23(27)33)10-20(32-22)15-3-5-18(6-4-15)35-13-25(34)7-1-2-8-25/h3-6,10,14,16-17,28,34H,1-2,7-9,11-13H2,(H2,27,33)(H,29,30,31)/t16-,17-/m0/s1
InChIKeyYYQBPAAITYYEAL-IRXDYDNUSA-N
XLogP2.59
TPSA135.28 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.54
LogP ≤ 52.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 4-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-6-[4-[(1-hydroxycyclopentyl)methoxy]phenyl]pyrido[3,2-d]pyrimidine-8-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-6-[4-[(1-hydroxycyclopentyl)methoxy]phenyl]pyrido[3,2-d]pyrimidine-8-carboxamide?
The IUPAC name of 4-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-6-[4-[(1-hydroxycyclopentyl)methoxy]phenyl]pyrido[3,2-d]pyrimidine-8-carboxamide (CID 169243041) is 4-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-6-[4-[(1-hydroxycyclopentyl)methoxy]phenyl]pyrido[3,2-d]pyrimidine-8-carboxamide.
What is the SMILES notation for 4-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-6-[4-[(1-hydroxycyclopentyl)methoxy]phenyl]pyrido[3,2-d]pyrimidine-8-carboxamide?
The canonical SMILES for 4-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-6-[4-[(1-hydroxycyclopentyl)methoxy]phenyl]pyrido[3,2-d]pyrimidine-8-carboxamide is NC(=O)c1cc(-c2ccc(OCC3(O)CCCC3)cc2)nc2c(N[C@@H]3CNC[C@@H](F)C3)ncnc12.
What is the InChIKey of 4-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-6-[4-[(1-hydroxycyclopentyl)methoxy]phenyl]pyrido[3,2-d]pyrimidine-8-carboxamide?
The InChIKey is YYQBPAAITYYEAL-IRXDYDNUSA-N. The full InChI is InChI=1S/C25H29FN6O3/c26-16-9-17(12-28-11-16)31-24-22-21(29-14-30-24)19(23(27)33)10-20(32-22)15-3-5-18(6-4-15)35-13-25(34)7-1-2-8-25/h3-6,10,14,16-17,28,34H,1-2,7-9,11-13H2,(H2,27,33)(H,29,30,31)/t16-,17-/m0/s1.
What are the key properties of 4-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-6-[4-[(1-hydroxycyclopentyl)methoxy]phenyl]pyrido[3,2-d]pyrimidine-8-carboxamide?
4-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-6-[4-[(1-hydroxycyclopentyl)methoxy]phenyl]pyrido[3,2-d]pyrimidine-8-carboxamide has a molecular weight of 480.54 g/mol, XLogP of 2.59, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-6-[4-[(1-hydroxycyclopentyl)methoxy]phenyl]pyrido[3,2-d]pyrimidine-8-carboxamide is sourced from PubChem (CID 169243041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).