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

C26H30ClN5O3 — CID 71603221

IUPAC8-chloro-1-(3-methoxypropyl)-4-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]-[1]benzofuro[3,2-d]pyrimidin-2-one
SMILESCOCCCn1c(=O)nc(-c2ccc(N3CCN(C(C)C)CC3)nc2)c2oc3ccc(Cl)cc3c21
InChIInChI=1S/C26H30ClN5O3/c1-17(2)30-10-12-31(13-11-30)22-8-5-18(16-28-22)23-25-24(20-15-19(27)6-7-21(20)35-25)32(26(33)29-23)9-4-14-34-3/h5-8,15-17H,4,9-14H2,1-3H3
InChIKeyGAIWFKSIVCMEFX-UHFFFAOYSA-N
MW496.01 g/mol
LogP4.43
Rot. Bonds7

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

8-chloro-1-(3-methoxypropyl)-4-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]-[1]benzofuro[3,2-d]pyrimidin-2-one (PubChem CID 71603221) has the molecular formula C26H30ClN5O3 and a molecular weight of 496.01 g/mol. Its IUPAC name is 8-chloro-1-(3-methoxypropyl)-4-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]-[1]benzofuro[3,2-d]pyrimidin-2-one.

Molecular Properties

Compound Name8-chloro-1-(3-methoxypropyl)-4-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]-[1]benzofuro[3,2-d]pyrimidin-2-one
PubChem CID71603221
Molecular FormulaC26H30ClN5O3
Molecular Weight496.01 g/mol
Exact Mass495.20
IUPAC Name8-chloro-1-(3-methoxypropyl)-4-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]-[1]benzofuro[3,2-d]pyrimidin-2-one
SMILESCOCCCn1c(=O)nc(-c2ccc(N3CCN(C(C)C)CC3)nc2)c2oc3ccc(Cl)cc3c21
InChIInChI=1S/C26H30ClN5O3/c1-17(2)30-10-12-31(13-11-30)22-8-5-18(16-28-22)23-25-24(20-15-19(27)6-7-21(20)35-25)32(26(33)29-23)9-4-14-34-3/h5-8,15-17H,4,9-14H2,1-3H3
InChIKeyGAIWFKSIVCMEFX-UHFFFAOYSA-N
XLogP4.43
TPSA76.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.01
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-1-(3-methoxypropyl)-4-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]-[1]benzofuro[3,2-d]pyrimidin-2-one?
The IUPAC name of 8-chloro-1-(3-methoxypropyl)-4-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]-[1]benzofuro[3,2-d]pyrimidin-2-one (CID 71603221) is 8-chloro-1-(3-methoxypropyl)-4-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]-[1]benzofuro[3,2-d]pyrimidin-2-one.
What is the SMILES notation for 8-chloro-1-(3-methoxypropyl)-4-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]-[1]benzofuro[3,2-d]pyrimidin-2-one?
The canonical SMILES for 8-chloro-1-(3-methoxypropyl)-4-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]-[1]benzofuro[3,2-d]pyrimidin-2-one is COCCCn1c(=O)nc(-c2ccc(N3CCN(C(C)C)CC3)nc2)c2oc3ccc(Cl)cc3c21.
What is the InChIKey of 8-chloro-1-(3-methoxypropyl)-4-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]-[1]benzofuro[3,2-d]pyrimidin-2-one?
The InChIKey is GAIWFKSIVCMEFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN5O3/c1-17(2)30-10-12-31(13-11-30)22-8-5-18(16-28-22)23-25-24(20-15-19(27)6-7-21(20)35-25)32(26(33)29-23)9-4-14-34-3/h5-8,15-17H,4,9-14H2,1-3H3.
What are the key properties of 8-chloro-1-(3-methoxypropyl)-4-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]-[1]benzofuro[3,2-d]pyrimidin-2-one?
8-chloro-1-(3-methoxypropyl)-4-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]-[1]benzofuro[3,2-d]pyrimidin-2-one has a molecular weight of 496.01 g/mol, XLogP of 4.43, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-1-(3-methoxypropyl)-4-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]-[1]benzofuro[3,2-d]pyrimidin-2-one is sourced from PubChem (CID 71603221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).