1-[4-(4-heptan-3-ylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-methylpentan-1-one

C24H41N5O — CID 143595570

IUPAC1-[4-(4-heptan-3-ylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-methylpentan-1-one
SMILESCCCCC(CC)N1CCN(c2ncnc3c2CCN(C(=O)C(C)CCC)C3)CC1
InChIInChI=1S/C24H41N5O/c1-5-8-10-20(7-3)27-13-15-28(16-14-27)23-21-11-12-29(17-22(21)25-18-26-23)24(30)19(4)9-6-2/h18-20H,5-17H2,1-4H3
InChIKeyXJRIBRLPNNICKP-UHFFFAOYSA-N
MW415.63 g/mol
LogP3.89
Rot. Bonds9

About 1-[4-(4-heptan-3-ylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-methylpentan-1-one

1-[4-(4-heptan-3-ylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-methylpentan-1-one (PubChem CID 143595570) has the molecular formula C24H41N5O and a molecular weight of 415.63 g/mol. Its IUPAC name is 1-[4-(4-heptan-3-ylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-methylpentan-1-one.

Molecular Properties

Compound Name1-[4-(4-heptan-3-ylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-methylpentan-1-one
PubChem CID143595570
Molecular FormulaC24H41N5O
Molecular Weight415.63 g/mol
Exact Mass415.33
IUPAC Name1-[4-(4-heptan-3-ylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-methylpentan-1-one
SMILESCCCCC(CC)N1CCN(c2ncnc3c2CCN(C(=O)C(C)CCC)C3)CC1
InChIInChI=1S/C24H41N5O/c1-5-8-10-20(7-3)27-13-15-28(16-14-27)23-21-11-12-29(17-22(21)25-18-26-23)24(30)19(4)9-6-2/h18-20H,5-17H2,1-4H3
InChIKeyXJRIBRLPNNICKP-UHFFFAOYSA-N
XLogP3.89
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.63
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-heptan-3-ylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-methylpentan-1-one?
The IUPAC name of 1-[4-(4-heptan-3-ylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-methylpentan-1-one (CID 143595570) is 1-[4-(4-heptan-3-ylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-methylpentan-1-one.
What is the SMILES notation for 1-[4-(4-heptan-3-ylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-methylpentan-1-one?
The canonical SMILES for 1-[4-(4-heptan-3-ylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-methylpentan-1-one is CCCCC(CC)N1CCN(c2ncnc3c2CCN(C(=O)C(C)CCC)C3)CC1.
What is the InChIKey of 1-[4-(4-heptan-3-ylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-methylpentan-1-one?
The InChIKey is XJRIBRLPNNICKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41N5O/c1-5-8-10-20(7-3)27-13-15-28(16-14-27)23-21-11-12-29(17-22(21)25-18-26-23)24(30)19(4)9-6-2/h18-20H,5-17H2,1-4H3.
What are the key properties of 1-[4-(4-heptan-3-ylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-methylpentan-1-one?
1-[4-(4-heptan-3-ylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-methylpentan-1-one has a molecular weight of 415.63 g/mol, XLogP of 3.89, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-heptan-3-ylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-methylpentan-1-one is sourced from PubChem (CID 143595570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).