1-(3-methoxypropyl)-4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-8-(1-methylpyrazol-4-yl)-[1]benzofuro[3,2-d]pyrimidin-2-one

C28H31N7O3 — CID 71603223

IUPAC1-(3-methoxypropyl)-4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-8-(1-methylpyrazol-4-yl)-[1]benzofuro[3,2-d]pyrimidin-2-one
SMILESCOCCCn1c(=O)nc(-c2ccc(N3CCN(C)CC3)nc2)c2oc3ccc(-c4cnn(C)c4)cc3c21
InChIInChI=1S/C28H31N7O3/c1-32-10-12-34(13-11-32)24-8-6-20(16-29-24)25-27-26(35(28(36)31-25)9-4-14-37-3)22-15-19(5-7-23(22)38-27)21-17-30-33(2)18-21/h5-8,15-18H,4,9-14H2,1-3H3
InChIKeyWMBYTIHDUMPSEN-UHFFFAOYSA-N
MW513.60 g/mol
LogP3.39
Rot. Bonds7

About 1-(3-methoxypropyl)-4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-8-(1-methylpyrazol-4-yl)-[1]benzofuro[3,2-d]pyrimidin-2-one

1-(3-methoxypropyl)-4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-8-(1-methylpyrazol-4-yl)-[1]benzofuro[3,2-d]pyrimidin-2-one (PubChem CID 71603223) has the molecular formula C28H31N7O3 and a molecular weight of 513.60 g/mol. Its IUPAC name is 1-(3-methoxypropyl)-4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-8-(1-methylpyrazol-4-yl)-[1]benzofuro[3,2-d]pyrimidin-2-one.

Molecular Properties

Compound Name1-(3-methoxypropyl)-4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-8-(1-methylpyrazol-4-yl)-[1]benzofuro[3,2-d]pyrimidin-2-one
PubChem CID71603223
Molecular FormulaC28H31N7O3
Molecular Weight513.60 g/mol
Exact Mass513.25
IUPAC Name1-(3-methoxypropyl)-4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-8-(1-methylpyrazol-4-yl)-[1]benzofuro[3,2-d]pyrimidin-2-one
SMILESCOCCCn1c(=O)nc(-c2ccc(N3CCN(C)CC3)nc2)c2oc3ccc(-c4cnn(C)c4)cc3c21
InChIInChI=1S/C28H31N7O3/c1-32-10-12-34(13-11-32)24-8-6-20(16-29-24)25-27-26(35(28(36)31-25)9-4-14-37-3)22-15-19(5-7-23(22)38-27)21-17-30-33(2)18-21/h5-8,15-18H,4,9-14H2,1-3H3
InChIKeyWMBYTIHDUMPSEN-UHFFFAOYSA-N
XLogP3.39
TPSA94.45 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.60
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxypropyl)-4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-8-(1-methylpyrazol-4-yl)-[1]benzofuro[3,2-d]pyrimidin-2-one?
The IUPAC name of 1-(3-methoxypropyl)-4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-8-(1-methylpyrazol-4-yl)-[1]benzofuro[3,2-d]pyrimidin-2-one (CID 71603223) is 1-(3-methoxypropyl)-4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-8-(1-methylpyrazol-4-yl)-[1]benzofuro[3,2-d]pyrimidin-2-one.
What is the SMILES notation for 1-(3-methoxypropyl)-4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-8-(1-methylpyrazol-4-yl)-[1]benzofuro[3,2-d]pyrimidin-2-one?
The canonical SMILES for 1-(3-methoxypropyl)-4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-8-(1-methylpyrazol-4-yl)-[1]benzofuro[3,2-d]pyrimidin-2-one is COCCCn1c(=O)nc(-c2ccc(N3CCN(C)CC3)nc2)c2oc3ccc(-c4cnn(C)c4)cc3c21.
What is the InChIKey of 1-(3-methoxypropyl)-4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-8-(1-methylpyrazol-4-yl)-[1]benzofuro[3,2-d]pyrimidin-2-one?
The InChIKey is WMBYTIHDUMPSEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7O3/c1-32-10-12-34(13-11-32)24-8-6-20(16-29-24)25-27-26(35(28(36)31-25)9-4-14-37-3)22-15-19(5-7-23(22)38-27)21-17-30-33(2)18-21/h5-8,15-18H,4,9-14H2,1-3H3.
What are the key properties of 1-(3-methoxypropyl)-4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-8-(1-methylpyrazol-4-yl)-[1]benzofuro[3,2-d]pyrimidin-2-one?
1-(3-methoxypropyl)-4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-8-(1-methylpyrazol-4-yl)-[1]benzofuro[3,2-d]pyrimidin-2-one has a molecular weight of 513.60 g/mol, XLogP of 3.39, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxypropyl)-4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-8-(1-methylpyrazol-4-yl)-[1]benzofuro[3,2-d]pyrimidin-2-one is sourced from PubChem (CID 71603223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).