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

C22H28N6O2 — CID 118021205

IUPAC[2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-(2-pyridin-2-ylpyrrolidin-1-yl)methanone
SMILESO=C(N1CCc2cnc(NC3CCOCC3)nc2C1)N1CCCC1c1ccccn1
InChIInChI=1S/C22H28N6O2/c29-22(28-10-3-5-20(28)18-4-1-2-9-23-18)27-11-6-16-14-24-21(26-19(16)15-27)25-17-7-12-30-13-8-17/h1-2,4,9,14,17,20H,3,5-8,10-13,15H2,(H,24,25,26)
InChIKeyNUQJREOZCWPXCP-UHFFFAOYSA-N
MW408.51 g/mol
LogP2.78
Rot. Bonds3

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

[2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-(2-pyridin-2-ylpyrrolidin-1-yl)methanone (PubChem CID 118021205) has the molecular formula C22H28N6O2 and a molecular weight of 408.51 g/mol. Its IUPAC name is [2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-(2-pyridin-2-ylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name[2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-(2-pyridin-2-ylpyrrolidin-1-yl)methanone
PubChem CID118021205
Molecular FormulaC22H28N6O2
Molecular Weight408.51 g/mol
Exact Mass408.23
IUPAC Name[2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-(2-pyridin-2-ylpyrrolidin-1-yl)methanone
SMILESO=C(N1CCc2cnc(NC3CCOCC3)nc2C1)N1CCCC1c1ccccn1
InChIInChI=1S/C22H28N6O2/c29-22(28-10-3-5-20(28)18-4-1-2-9-23-18)27-11-6-16-14-24-21(26-19(16)15-27)25-17-7-12-30-13-8-17/h1-2,4,9,14,17,20H,3,5-8,10-13,15H2,(H,24,25,26)
InChIKeyNUQJREOZCWPXCP-UHFFFAOYSA-N
XLogP2.78
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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]-(2-pyridin-2-ylpyrrolidin-1-yl)methanone?
The IUPAC name of [2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-(2-pyridin-2-ylpyrrolidin-1-yl)methanone (CID 118021205) is [2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-(2-pyridin-2-ylpyrrolidin-1-yl)methanone.
What is the SMILES notation for [2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-(2-pyridin-2-ylpyrrolidin-1-yl)methanone?
The canonical SMILES for [2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-(2-pyridin-2-ylpyrrolidin-1-yl)methanone is O=C(N1CCc2cnc(NC3CCOCC3)nc2C1)N1CCCC1c1ccccn1.
What is the InChIKey of [2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-(2-pyridin-2-ylpyrrolidin-1-yl)methanone?
The InChIKey is NUQJREOZCWPXCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O2/c29-22(28-10-3-5-20(28)18-4-1-2-9-23-18)27-11-6-16-14-24-21(26-19(16)15-27)25-17-7-12-30-13-8-17/h1-2,4,9,14,17,20H,3,5-8,10-13,15H2,(H,24,25,26).
What are the key properties of [2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-(2-pyridin-2-ylpyrrolidin-1-yl)methanone?
[2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-(2-pyridin-2-ylpyrrolidin-1-yl)methanone has a molecular weight of 408.51 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 6 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]-(2-pyridin-2-ylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 118021205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).