8-chloro-4-[6-[4-(2-methoxyethyl)piperazin-1-yl]-3-pyridinyl]-1-(3-methoxypropyl)-[1]benzofuro[3,2-d]pyrimidin-2-one

C26H30ClN5O4 — CID 71603222

IUPAC8-chloro-4-[6-[4-(2-methoxyethyl)piperazin-1-yl]-3-pyridinyl]-1-(3-methoxypropyl)-[1]benzofuro[3,2-d]pyrimidin-2-one
SMILESCOCCCn1c(=O)nc(-c2ccc(N3CCN(CCOC)CC3)nc2)c2oc3ccc(Cl)cc3c21
InChIInChI=1S/C26H30ClN5O4/c1-34-14-3-8-32-24-20-16-19(27)5-6-21(20)36-25(24)23(29-26(32)33)18-4-7-22(28-17-18)31-11-9-30(10-12-31)13-15-35-2/h4-7,16-17H,3,8-15H2,1-2H3
InChIKeyWUKMMYKRSLNVDY-UHFFFAOYSA-N
MW512.01 g/mol
LogP3.66
Rot. Bonds9

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

8-chloro-4-[6-[4-(2-methoxyethyl)piperazin-1-yl]-3-pyridinyl]-1-(3-methoxypropyl)-[1]benzofuro[3,2-d]pyrimidin-2-one (PubChem CID 71603222) has the molecular formula C26H30ClN5O4 and a molecular weight of 512.01 g/mol. Its IUPAC name is 8-chloro-4-[6-[4-(2-methoxyethyl)piperazin-1-yl]-3-pyridinyl]-1-(3-methoxypropyl)-[1]benzofuro[3,2-d]pyrimidin-2-one.

Molecular Properties

Compound Name8-chloro-4-[6-[4-(2-methoxyethyl)piperazin-1-yl]-3-pyridinyl]-1-(3-methoxypropyl)-[1]benzofuro[3,2-d]pyrimidin-2-one
PubChem CID71603222
Molecular FormulaC26H30ClN5O4
Molecular Weight512.01 g/mol
Exact Mass511.20
IUPAC Name8-chloro-4-[6-[4-(2-methoxyethyl)piperazin-1-yl]-3-pyridinyl]-1-(3-methoxypropyl)-[1]benzofuro[3,2-d]pyrimidin-2-one
SMILESCOCCCn1c(=O)nc(-c2ccc(N3CCN(CCOC)CC3)nc2)c2oc3ccc(Cl)cc3c21
InChIInChI=1S/C26H30ClN5O4/c1-34-14-3-8-32-24-20-16-19(27)5-6-21(20)36-25(24)23(29-26(32)33)18-4-7-22(28-17-18)31-11-9-30(10-12-31)13-15-35-2/h4-7,16-17H,3,8-15H2,1-2H3
InChIKeyWUKMMYKRSLNVDY-UHFFFAOYSA-N
XLogP3.66
TPSA85.86 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.01
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 8-chloro-4-[6-[4-(2-methoxyethyl)piperazin-1-yl]-3-pyridinyl]-1-(3-methoxypropyl)-[1]benzofuro[3,2-d]pyrimidin-2-one?
The IUPAC name of 8-chloro-4-[6-[4-(2-methoxyethyl)piperazin-1-yl]-3-pyridinyl]-1-(3-methoxypropyl)-[1]benzofuro[3,2-d]pyrimidin-2-one (CID 71603222) is 8-chloro-4-[6-[4-(2-methoxyethyl)piperazin-1-yl]-3-pyridinyl]-1-(3-methoxypropyl)-[1]benzofuro[3,2-d]pyrimidin-2-one.
What is the SMILES notation for 8-chloro-4-[6-[4-(2-methoxyethyl)piperazin-1-yl]-3-pyridinyl]-1-(3-methoxypropyl)-[1]benzofuro[3,2-d]pyrimidin-2-one?
The canonical SMILES for 8-chloro-4-[6-[4-(2-methoxyethyl)piperazin-1-yl]-3-pyridinyl]-1-(3-methoxypropyl)-[1]benzofuro[3,2-d]pyrimidin-2-one is COCCCn1c(=O)nc(-c2ccc(N3CCN(CCOC)CC3)nc2)c2oc3ccc(Cl)cc3c21.
What is the InChIKey of 8-chloro-4-[6-[4-(2-methoxyethyl)piperazin-1-yl]-3-pyridinyl]-1-(3-methoxypropyl)-[1]benzofuro[3,2-d]pyrimidin-2-one?
The InChIKey is WUKMMYKRSLNVDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN5O4/c1-34-14-3-8-32-24-20-16-19(27)5-6-21(20)36-25(24)23(29-26(32)33)18-4-7-22(28-17-18)31-11-9-30(10-12-31)13-15-35-2/h4-7,16-17H,3,8-15H2,1-2H3.
What are the key properties of 8-chloro-4-[6-[4-(2-methoxyethyl)piperazin-1-yl]-3-pyridinyl]-1-(3-methoxypropyl)-[1]benzofuro[3,2-d]pyrimidin-2-one?
8-chloro-4-[6-[4-(2-methoxyethyl)piperazin-1-yl]-3-pyridinyl]-1-(3-methoxypropyl)-[1]benzofuro[3,2-d]pyrimidin-2-one has a molecular weight of 512.01 g/mol, XLogP of 3.66, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-4-[6-[4-(2-methoxyethyl)piperazin-1-yl]-3-pyridinyl]-1-(3-methoxypropyl)-[1]benzofuro[3,2-d]pyrimidin-2-one is sourced from PubChem (CID 71603222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).