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

C19H28IN5O2 — CID 89313128

IUPAC1-[4-(4-cyclobutylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-(iodomethoxy)propan-1-one
SMILESO=C(CCOCI)N1CCc2c(ncnc2N2CCN(C3CCC3)CC2)C1
InChIInChI=1S/C19H28IN5O2/c20-13-27-11-5-18(26)25-6-4-16-17(12-25)21-14-22-19(16)24-9-7-23(8-10-24)15-2-1-3-15/h14-15H,1-13H2
InChIKeyFSAMOZGESOYMSJ-UHFFFAOYSA-N
MW485.37 g/mol
LogP1.84
Rot. Bonds6

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

1-[4-(4-cyclobutylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-(iodomethoxy)propan-1-one (PubChem CID 89313128) has the molecular formula C19H28IN5O2 and a molecular weight of 485.37 g/mol. Its IUPAC name is 1-[4-(4-cyclobutylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-(iodomethoxy)propan-1-one.

Molecular Properties

Compound Name1-[4-(4-cyclobutylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-(iodomethoxy)propan-1-one
PubChem CID89313128
Molecular FormulaC19H28IN5O2
Molecular Weight485.37 g/mol
Exact Mass485.13
IUPAC Name1-[4-(4-cyclobutylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-(iodomethoxy)propan-1-one
SMILESO=C(CCOCI)N1CCc2c(ncnc2N2CCN(C3CCC3)CC2)C1
InChIInChI=1S/C19H28IN5O2/c20-13-27-11-5-18(26)25-6-4-16-17(12-25)21-14-22-19(16)24-9-7-23(8-10-24)15-2-1-3-15/h14-15H,1-13H2
InChIKeyFSAMOZGESOYMSJ-UHFFFAOYSA-N
XLogP1.84
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.37
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-cyclobutylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-(iodomethoxy)propan-1-one?
The IUPAC name of 1-[4-(4-cyclobutylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-(iodomethoxy)propan-1-one (CID 89313128) is 1-[4-(4-cyclobutylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-(iodomethoxy)propan-1-one.
What is the SMILES notation for 1-[4-(4-cyclobutylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-(iodomethoxy)propan-1-one?
The canonical SMILES for 1-[4-(4-cyclobutylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-(iodomethoxy)propan-1-one is O=C(CCOCI)N1CCc2c(ncnc2N2CCN(C3CCC3)CC2)C1.
What is the InChIKey of 1-[4-(4-cyclobutylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-(iodomethoxy)propan-1-one?
The InChIKey is FSAMOZGESOYMSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28IN5O2/c20-13-27-11-5-18(26)25-6-4-16-17(12-25)21-14-22-19(16)24-9-7-23(8-10-24)15-2-1-3-15/h14-15H,1-13H2.
What are the key properties of 1-[4-(4-cyclobutylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-(iodomethoxy)propan-1-one?
1-[4-(4-cyclobutylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-(iodomethoxy)propan-1-one has a molecular weight of 485.37 g/mol, XLogP of 1.84, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-cyclobutylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-(iodomethoxy)propan-1-one is sourced from PubChem (CID 89313128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).