[2-(4-fluorophenyl)pyrrolidin-1-yl]-[2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone

C23H28FN5O2 — CID 118030074

IUPAC[2-(4-fluorophenyl)pyrrolidin-1-yl]-[2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone
SMILESO=C(N1CCc2cnc(NC3CCOCC3)nc2C1)N1CCCC1c1ccc(F)cc1
InChIInChI=1S/C23H28FN5O2/c24-18-5-3-16(4-6-18)21-2-1-10-29(21)23(30)28-11-7-17-14-25-22(27-20(17)15-28)26-19-8-12-31-13-9-19/h3-6,14,19,21H,1-2,7-13,15H2,(H,25,26,27)
InChIKeyCXAZNSYQAITHJY-UHFFFAOYSA-N
MW425.51 g/mol
LogP3.52
Rot. Bonds3

About [2-(4-fluorophenyl)pyrrolidin-1-yl]-[2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone

[2-(4-fluorophenyl)pyrrolidin-1-yl]-[2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone (PubChem CID 118030074) has the molecular formula C23H28FN5O2 and a molecular weight of 425.51 g/mol. Its IUPAC name is [2-(4-fluorophenyl)pyrrolidin-1-yl]-[2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone.

Molecular Properties

Compound Name[2-(4-fluorophenyl)pyrrolidin-1-yl]-[2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone
PubChem CID118030074
Molecular FormulaC23H28FN5O2
Molecular Weight425.51 g/mol
Exact Mass425.22
IUPAC Name[2-(4-fluorophenyl)pyrrolidin-1-yl]-[2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone
SMILESO=C(N1CCc2cnc(NC3CCOCC3)nc2C1)N1CCCC1c1ccc(F)cc1
InChIInChI=1S/C23H28FN5O2/c24-18-5-3-16(4-6-18)21-2-1-10-29(21)23(30)28-11-7-17-14-25-22(27-20(17)15-28)26-19-8-12-31-13-9-19/h3-6,14,19,21H,1-2,7-13,15H2,(H,25,26,27)
InChIKeyCXAZNSYQAITHJY-UHFFFAOYSA-N
XLogP3.52
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)pyrrolidin-1-yl]-[2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone?
The IUPAC name of [2-(4-fluorophenyl)pyrrolidin-1-yl]-[2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone (CID 118030074) is [2-(4-fluorophenyl)pyrrolidin-1-yl]-[2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone.
What is the SMILES notation for [2-(4-fluorophenyl)pyrrolidin-1-yl]-[2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone?
The canonical SMILES for [2-(4-fluorophenyl)pyrrolidin-1-yl]-[2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone is O=C(N1CCc2cnc(NC3CCOCC3)nc2C1)N1CCCC1c1ccc(F)cc1.
What is the InChIKey of [2-(4-fluorophenyl)pyrrolidin-1-yl]-[2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone?
The InChIKey is CXAZNSYQAITHJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN5O2/c24-18-5-3-16(4-6-18)21-2-1-10-29(21)23(30)28-11-7-17-14-25-22(27-20(17)15-28)26-19-8-12-31-13-9-19/h3-6,14,19,21H,1-2,7-13,15H2,(H,25,26,27).
What are the key properties of [2-(4-fluorophenyl)pyrrolidin-1-yl]-[2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone?
[2-(4-fluorophenyl)pyrrolidin-1-yl]-[2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone has a molecular weight of 425.51 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluorophenyl)pyrrolidin-1-yl]-[2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone is sourced from PubChem (CID 118030074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).