[2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl] N-[(3S,4R)-4-(4-fluoro-3-methoxyphenyl)-1-methylpyrrolidin-3-yl]carbamate

C25H33FN6O4 — CID 118021003

IUPAC[2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl] N-[(3S,4R)-4-(4-fluoro-3-methoxyphenyl)-1-methylpyrrolidin-3-yl]carbamate
SMILESCOc1cc([C@@H]2CN(C)C[C@H]2NC(=O)ON2CCc3cnc(NC4CCOCC4)nc3C2)ccc1F
InChIInChI=1S/C25H33FN6O4/c1-31-13-19(16-3-4-20(26)23(11-16)34-2)22(14-31)30-25(33)36-32-8-5-17-12-27-24(29-21(17)15-32)28-18-6-9-35-10-7-18/h3-4,11-12,18-19,22H,5-10,13-15H2,1-2H3,(H,30,33)(H,27,28,29)/t19-,22+/m0/s1
InChIKeyWCRMWMYHRYLWBE-SIKLNZKXSA-N
MW500.58 g/mol
LogP2.31
Rot. Bonds6

About [2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl] N-[(3S,4R)-4-(4-fluoro-3-methoxyphenyl)-1-methylpyrrolidin-3-yl]carbamate

[2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl] N-[(3S,4R)-4-(4-fluoro-3-methoxyphenyl)-1-methylpyrrolidin-3-yl]carbamate (PubChem CID 118021003) has the molecular formula C25H33FN6O4 and a molecular weight of 500.58 g/mol. Its IUPAC name is [2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl] N-[(3S,4R)-4-(4-fluoro-3-methoxyphenyl)-1-methylpyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Name[2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl] N-[(3S,4R)-4-(4-fluoro-3-methoxyphenyl)-1-methylpyrrolidin-3-yl]carbamate
PubChem CID118021003
Molecular FormulaC25H33FN6O4
Molecular Weight500.58 g/mol
Exact Mass500.25
IUPAC Name[2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl] N-[(3S,4R)-4-(4-fluoro-3-methoxyphenyl)-1-methylpyrrolidin-3-yl]carbamate
SMILESCOc1cc([C@@H]2CN(C)C[C@H]2NC(=O)ON2CCc3cnc(NC4CCOCC4)nc3C2)ccc1F
InChIInChI=1S/C25H33FN6O4/c1-31-13-19(16-3-4-20(26)23(11-16)34-2)22(14-31)30-25(33)36-32-8-5-17-12-27-24(29-21(17)15-32)28-18-6-9-35-10-7-18/h3-4,11-12,18-19,22H,5-10,13-15H2,1-2H3,(H,30,33)(H,27,28,29)/t19-,22+/m0/s1
InChIKeyWCRMWMYHRYLWBE-SIKLNZKXSA-N
XLogP2.31
TPSA101.08 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.58
LogP ≤ 52.31
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-[(3S,4R)-4-(4-fluoro-3-methoxyphenyl)-1-methylpyrrolidin-3-yl]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-[(3S,4R)-4-(4-fluoro-3-methoxyphenyl)-1-methylpyrrolidin-3-yl]carbamate?
The IUPAC name of [2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl] N-[(3S,4R)-4-(4-fluoro-3-methoxyphenyl)-1-methylpyrrolidin-3-yl]carbamate (CID 118021003) is [2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl] N-[(3S,4R)-4-(4-fluoro-3-methoxyphenyl)-1-methylpyrrolidin-3-yl]carbamate.
What is the SMILES notation for [2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl] N-[(3S,4R)-4-(4-fluoro-3-methoxyphenyl)-1-methylpyrrolidin-3-yl]carbamate?
The canonical SMILES for [2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl] N-[(3S,4R)-4-(4-fluoro-3-methoxyphenyl)-1-methylpyrrolidin-3-yl]carbamate is COc1cc([C@@H]2CN(C)C[C@H]2NC(=O)ON2CCc3cnc(NC4CCOCC4)nc3C2)ccc1F.
What is the InChIKey of [2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl] N-[(3S,4R)-4-(4-fluoro-3-methoxyphenyl)-1-methylpyrrolidin-3-yl]carbamate?
The InChIKey is WCRMWMYHRYLWBE-SIKLNZKXSA-N. The full InChI is InChI=1S/C25H33FN6O4/c1-31-13-19(16-3-4-20(26)23(11-16)34-2)22(14-31)30-25(33)36-32-8-5-17-12-27-24(29-21(17)15-32)28-18-6-9-35-10-7-18/h3-4,11-12,18-19,22H,5-10,13-15H2,1-2H3,(H,30,33)(H,27,28,29)/t19-,22+/m0/s1.
What are the key properties of [2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl] N-[(3S,4R)-4-(4-fluoro-3-methoxyphenyl)-1-methylpyrrolidin-3-yl]carbamate?
[2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl] N-[(3S,4R)-4-(4-fluoro-3-methoxyphenyl)-1-methylpyrrolidin-3-yl]carbamate has a molecular weight of 500.58 g/mol, XLogP of 2.31, 6 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-[(3S,4R)-4-(4-fluoro-3-methoxyphenyl)-1-methylpyrrolidin-3-yl]carbamate is sourced from PubChem (CID 118021003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).