[2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl] N-[(1R)-3-cyano-1-[4-(difluoromethoxy)phenyl]propyl]carbamate

C24H28F2N6O4 — CID 118021155

IUPAC[2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl] N-[(1R)-3-cyano-1-[4-(difluoromethoxy)phenyl]propyl]carbamate
SMILESN#CCC[C@@H](NC(=O)ON1CCc2cnc(NC3CCOCC3)nc2C1)c1ccc(OC(F)F)cc1
InChIInChI=1S/C24H28F2N6O4/c25-22(26)35-19-5-3-16(4-6-19)20(2-1-10-27)31-24(33)36-32-11-7-17-14-28-23(30-21(17)15-32)29-18-8-12-34-13-9-18/h3-6,14,18,20,22H,1-2,7-9,11-13,15H2,(H,31,33)(H,28,29,30)/t20-/m1/s1
InChIKeyYACYNGACQXLPHI-HXUWFJFHSA-N
MW502.52 g/mol
LogP3.71
Rot. Bonds9

About [2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl] N-[(1R)-3-cyano-1-[4-(difluoromethoxy)phenyl]propyl]carbamate

[2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl] N-[(1R)-3-cyano-1-[4-(difluoromethoxy)phenyl]propyl]carbamate (PubChem CID 118021155) has the molecular formula C24H28F2N6O4 and a molecular weight of 502.52 g/mol. Its IUPAC name is [2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl] N-[(1R)-3-cyano-1-[4-(difluoromethoxy)phenyl]propyl]carbamate.

Molecular Properties

Compound Name[2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl] N-[(1R)-3-cyano-1-[4-(difluoromethoxy)phenyl]propyl]carbamate
PubChem CID118021155
Molecular FormulaC24H28F2N6O4
Molecular Weight502.52 g/mol
Exact Mass502.21
IUPAC Name[2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl] N-[(1R)-3-cyano-1-[4-(difluoromethoxy)phenyl]propyl]carbamate
SMILESN#CCC[C@@H](NC(=O)ON1CCc2cnc(NC3CCOCC3)nc2C1)c1ccc(OC(F)F)cc1
InChIInChI=1S/C24H28F2N6O4/c25-22(26)35-19-5-3-16(4-6-19)20(2-1-10-27)31-24(33)36-32-11-7-17-14-28-23(30-21(17)15-32)29-18-8-12-34-13-9-18/h3-6,14,18,20,22H,1-2,7-9,11-13,15H2,(H,31,33)(H,28,29,30)/t20-/m1/s1
InChIKeyYACYNGACQXLPHI-HXUWFJFHSA-N
XLogP3.71
TPSA121.63 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.52
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl] N-[(1R)-3-cyano-1-[4-(difluoromethoxy)phenyl]propyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl] N-[(1R)-3-cyano-1-[4-(difluoromethoxy)phenyl]propyl]carbamate?
The IUPAC name of [2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl] N-[(1R)-3-cyano-1-[4-(difluoromethoxy)phenyl]propyl]carbamate (CID 118021155) is [2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl] N-[(1R)-3-cyano-1-[4-(difluoromethoxy)phenyl]propyl]carbamate.
What is the SMILES notation for [2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl] N-[(1R)-3-cyano-1-[4-(difluoromethoxy)phenyl]propyl]carbamate?
The canonical SMILES for [2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl] N-[(1R)-3-cyano-1-[4-(difluoromethoxy)phenyl]propyl]carbamate is N#CCC[C@@H](NC(=O)ON1CCc2cnc(NC3CCOCC3)nc2C1)c1ccc(OC(F)F)cc1.
What is the InChIKey of [2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl] N-[(1R)-3-cyano-1-[4-(difluoromethoxy)phenyl]propyl]carbamate?
The InChIKey is YACYNGACQXLPHI-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H28F2N6O4/c25-22(26)35-19-5-3-16(4-6-19)20(2-1-10-27)31-24(33)36-32-11-7-17-14-28-23(30-21(17)15-32)29-18-8-12-34-13-9-18/h3-6,14,18,20,22H,1-2,7-9,11-13,15H2,(H,31,33)(H,28,29,30)/t20-/m1/s1.
What are the key properties of [2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl] N-[(1R)-3-cyano-1-[4-(difluoromethoxy)phenyl]propyl]carbamate?
[2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl] N-[(1R)-3-cyano-1-[4-(difluoromethoxy)phenyl]propyl]carbamate has a molecular weight of 502.52 g/mol, XLogP of 3.71, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl] N-[(1R)-3-cyano-1-[4-(difluoromethoxy)phenyl]propyl]carbamate is sourced from PubChem (CID 118021155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).