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

C23H30N6O2 — CID 86705569

IUPAC[2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-(2-phenylpiperazin-1-yl)methanone
SMILESO=C(N1CCc2cnc(NC3CCOCC3)nc2C1)N1CCNCC1c1ccccc1
InChIInChI=1S/C23H30N6O2/c30-23(29-11-9-24-15-21(29)17-4-2-1-3-5-17)28-10-6-18-14-25-22(27-20(18)16-28)26-19-7-12-31-13-8-19/h1-5,14,19,21,24H,6-13,15-16H2,(H,25,26,27)
InChIKeyUBUYMKZIBKBLBF-UHFFFAOYSA-N
MW422.53 g/mol
LogP2.19
Rot. Bonds3

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

[2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-(2-phenylpiperazin-1-yl)methanone (PubChem CID 86705569) has the molecular formula C23H30N6O2 and a molecular weight of 422.53 g/mol. Its IUPAC name is [2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-(2-phenylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-(2-phenylpiperazin-1-yl)methanone
PubChem CID86705569
Molecular FormulaC23H30N6O2
Molecular Weight422.53 g/mol
Exact Mass422.24
IUPAC Name[2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-(2-phenylpiperazin-1-yl)methanone
SMILESO=C(N1CCc2cnc(NC3CCOCC3)nc2C1)N1CCNCC1c1ccccc1
InChIInChI=1S/C23H30N6O2/c30-23(29-11-9-24-15-21(29)17-4-2-1-3-5-17)28-10-6-18-14-25-22(27-20(18)16-28)26-19-7-12-31-13-8-19/h1-5,14,19,21,24H,6-13,15-16H2,(H,25,26,27)
InChIKeyUBUYMKZIBKBLBF-UHFFFAOYSA-N
XLogP2.19
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 52.19
H-Bond Donors ≤ 52
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-phenylpiperazin-1-yl)methanone?
The IUPAC name of [2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-(2-phenylpiperazin-1-yl)methanone (CID 86705569) is [2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-(2-phenylpiperazin-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-phenylpiperazin-1-yl)methanone?
The canonical SMILES for [2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-(2-phenylpiperazin-1-yl)methanone is O=C(N1CCc2cnc(NC3CCOCC3)nc2C1)N1CCNCC1c1ccccc1.
What is the InChIKey of [2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-(2-phenylpiperazin-1-yl)methanone?
The InChIKey is UBUYMKZIBKBLBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O2/c30-23(29-11-9-24-15-21(29)17-4-2-1-3-5-17)28-10-6-18-14-25-22(27-20(18)16-28)26-19-7-12-31-13-8-19/h1-5,14,19,21,24H,6-13,15-16H2,(H,25,26,27).
What are the key properties of [2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-(2-phenylpiperazin-1-yl)methanone?
[2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-(2-phenylpiperazin-1-yl)methanone has a molecular weight of 422.53 g/mol, XLogP of 2.19, 3 rotatable bonds, 2 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-phenylpiperazin-1-yl)methanone is sourced from PubChem (CID 86705569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).