1-[4-[(3S)-3-methoxypiperidin-1-yl]-2-pyridin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone

C20H25N5O2 — CID 95554235

IUPAC1-[4-[(3S)-3-methoxypiperidin-1-yl]-2-pyridin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
SMILESCO[C@H]1CCCN(c2nc(-c3ccncc3)nc3c2CCN(C(C)=O)C3)C1
InChIInChI=1S/C20H25N5O2/c1-14(26)24-11-7-17-18(13-24)22-19(15-5-8-21-9-6-15)23-20(17)25-10-3-4-16(12-25)27-2/h5-6,8-9,16H,3-4,7,10-13H2,1-2H3/t16-/m0/s1
InChIKeyORBMPBAIQUCHMO-INIZCTEOSA-N
MW367.45 g/mol
LogP2.06
Rot. Bonds3

About 1-[4-[(3S)-3-methoxypiperidin-1-yl]-2-pyridin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone

1-[4-[(3S)-3-methoxypiperidin-1-yl]-2-pyridin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone (PubChem CID 95554235) has the molecular formula C20H25N5O2 and a molecular weight of 367.45 g/mol. Its IUPAC name is 1-[4-[(3S)-3-methoxypiperidin-1-yl]-2-pyridin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(3S)-3-methoxypiperidin-1-yl]-2-pyridin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
PubChem CID95554235
Molecular FormulaC20H25N5O2
Molecular Weight367.45 g/mol
Exact Mass367.20
IUPAC Name1-[4-[(3S)-3-methoxypiperidin-1-yl]-2-pyridin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
SMILESCO[C@H]1CCCN(c2nc(-c3ccncc3)nc3c2CCN(C(C)=O)C3)C1
InChIInChI=1S/C20H25N5O2/c1-14(26)24-11-7-17-18(13-24)22-19(15-5-8-21-9-6-15)23-20(17)25-10-3-4-16(12-25)27-2/h5-6,8-9,16H,3-4,7,10-13H2,1-2H3/t16-/m0/s1
InChIKeyORBMPBAIQUCHMO-INIZCTEOSA-N
XLogP2.06
TPSA71.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3S)-3-methoxypiperidin-1-yl]-2-pyridin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone?
The IUPAC name of 1-[4-[(3S)-3-methoxypiperidin-1-yl]-2-pyridin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone (CID 95554235) is 1-[4-[(3S)-3-methoxypiperidin-1-yl]-2-pyridin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone.
What is the SMILES notation for 1-[4-[(3S)-3-methoxypiperidin-1-yl]-2-pyridin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone?
The canonical SMILES for 1-[4-[(3S)-3-methoxypiperidin-1-yl]-2-pyridin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone is CO[C@H]1CCCN(c2nc(-c3ccncc3)nc3c2CCN(C(C)=O)C3)C1.
What is the InChIKey of 1-[4-[(3S)-3-methoxypiperidin-1-yl]-2-pyridin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone?
The InChIKey is ORBMPBAIQUCHMO-INIZCTEOSA-N. The full InChI is InChI=1S/C20H25N5O2/c1-14(26)24-11-7-17-18(13-24)22-19(15-5-8-21-9-6-15)23-20(17)25-10-3-4-16(12-25)27-2/h5-6,8-9,16H,3-4,7,10-13H2,1-2H3/t16-/m0/s1.
What are the key properties of 1-[4-[(3S)-3-methoxypiperidin-1-yl]-2-pyridin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone?
1-[4-[(3S)-3-methoxypiperidin-1-yl]-2-pyridin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone has a molecular weight of 367.45 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3S)-3-methoxypiperidin-1-yl]-2-pyridin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone is sourced from PubChem (CID 95554235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).