1-[4-(4-cyclohexylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-methoxypropan-1-one

C21H33N5O2 — CID 143595228

IUPAC1-[4-(4-cyclohexylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-methoxypropan-1-one
SMILESCOCCC(=O)N1CCc2c(ncnc2N2CCN(C3CCCCC3)CC2)C1
InChIInChI=1S/C21H33N5O2/c1-28-14-8-20(27)26-9-7-18-19(15-26)22-16-23-21(18)25-12-10-24(11-13-25)17-5-3-2-4-6-17/h16-17H,2-15H2,1H3
InChIKeyMIWNRWCITBOJRC-UHFFFAOYSA-N
MW387.53 g/mol
LogP1.85
Rot. Bonds5

About 1-[4-(4-cyclohexylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-methoxypropan-1-one

1-[4-(4-cyclohexylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-methoxypropan-1-one (PubChem CID 143595228) has the molecular formula C21H33N5O2 and a molecular weight of 387.53 g/mol. Its IUPAC name is 1-[4-(4-cyclohexylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-methoxypropan-1-one.

Molecular Properties

Compound Name1-[4-(4-cyclohexylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-methoxypropan-1-one
PubChem CID143595228
Molecular FormulaC21H33N5O2
Molecular Weight387.53 g/mol
Exact Mass387.26
IUPAC Name1-[4-(4-cyclohexylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-methoxypropan-1-one
SMILESCOCCC(=O)N1CCc2c(ncnc2N2CCN(C3CCCCC3)CC2)C1
InChIInChI=1S/C21H33N5O2/c1-28-14-8-20(27)26-9-7-18-19(15-26)22-16-23-21(18)25-12-10-24(11-13-25)17-5-3-2-4-6-17/h16-17H,2-15H2,1H3
InChIKeyMIWNRWCITBOJRC-UHFFFAOYSA-N
XLogP1.85
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.53
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-cyclohexylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-methoxypropan-1-one?
The IUPAC name of 1-[4-(4-cyclohexylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-methoxypropan-1-one (CID 143595228) is 1-[4-(4-cyclohexylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-methoxypropan-1-one.
What is the SMILES notation for 1-[4-(4-cyclohexylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-methoxypropan-1-one?
The canonical SMILES for 1-[4-(4-cyclohexylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-methoxypropan-1-one is COCCC(=O)N1CCc2c(ncnc2N2CCN(C3CCCCC3)CC2)C1.
What is the InChIKey of 1-[4-(4-cyclohexylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-methoxypropan-1-one?
The InChIKey is MIWNRWCITBOJRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O2/c1-28-14-8-20(27)26-9-7-18-19(15-26)22-16-23-21(18)25-12-10-24(11-13-25)17-5-3-2-4-6-17/h16-17H,2-15H2,1H3.
What are the key properties of 1-[4-(4-cyclohexylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-methoxypropan-1-one?
1-[4-(4-cyclohexylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-methoxypropan-1-one has a molecular weight of 387.53 g/mol, XLogP of 1.85, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-cyclohexylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-methoxypropan-1-one is sourced from PubChem (CID 143595228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).