4-[2-(4-fluorophenyl)-4-(1-methylcyclopropyl)furo[3,2-d]pyrimidine-6-carbonyl]-3,3-dimethylpiperazin-2-one

C23H23FN4O3 — CID 122574168

IUPAC4-[2-(4-fluorophenyl)-4-(1-methylcyclopropyl)furo[3,2-d]pyrimidine-6-carbonyl]-3,3-dimethylpiperazin-2-one
SMILESCC1(c2nc(-c3ccc(F)cc3)nc3cc(C(=O)N4CCNC(=O)C4(C)C)oc23)CC1
InChIInChI=1S/C23H23FN4O3/c1-22(2)21(30)25-10-11-28(22)20(29)16-12-15-17(31-16)18(23(3)8-9-23)27-19(26-15)13-4-6-14(24)7-5-13/h4-7,12H,8-11H2,1-3H3,(H,25,30)
InChIKeyYGKXKRGWXMXXBH-UHFFFAOYSA-N
MW422.46 g/mol
LogP3.43
Rot. Bonds3

About 4-[2-(4-fluorophenyl)-4-(1-methylcyclopropyl)furo[3,2-d]pyrimidine-6-carbonyl]-3,3-dimethylpiperazin-2-one

4-[2-(4-fluorophenyl)-4-(1-methylcyclopropyl)furo[3,2-d]pyrimidine-6-carbonyl]-3,3-dimethylpiperazin-2-one (PubChem CID 122574168) has the molecular formula C23H23FN4O3 and a molecular weight of 422.46 g/mol. Its IUPAC name is 4-[2-(4-fluorophenyl)-4-(1-methylcyclopropyl)furo[3,2-d]pyrimidine-6-carbonyl]-3,3-dimethylpiperazin-2-one.

Molecular Properties

Compound Name4-[2-(4-fluorophenyl)-4-(1-methylcyclopropyl)furo[3,2-d]pyrimidine-6-carbonyl]-3,3-dimethylpiperazin-2-one
PubChem CID122574168
Molecular FormulaC23H23FN4O3
Molecular Weight422.46 g/mol
Exact Mass422.18
IUPAC Name4-[2-(4-fluorophenyl)-4-(1-methylcyclopropyl)furo[3,2-d]pyrimidine-6-carbonyl]-3,3-dimethylpiperazin-2-one
SMILESCC1(c2nc(-c3ccc(F)cc3)nc3cc(C(=O)N4CCNC(=O)C4(C)C)oc23)CC1
InChIInChI=1S/C23H23FN4O3/c1-22(2)21(30)25-10-11-28(22)20(29)16-12-15-17(31-16)18(23(3)8-9-23)27-19(26-15)13-4-6-14(24)7-5-13/h4-7,12H,8-11H2,1-3H3,(H,25,30)
InChIKeyYGKXKRGWXMXXBH-UHFFFAOYSA-N
XLogP3.43
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-fluorophenyl)-4-(1-methylcyclopropyl)furo[3,2-d]pyrimidine-6-carbonyl]-3,3-dimethylpiperazin-2-one?
The IUPAC name of 4-[2-(4-fluorophenyl)-4-(1-methylcyclopropyl)furo[3,2-d]pyrimidine-6-carbonyl]-3,3-dimethylpiperazin-2-one (CID 122574168) is 4-[2-(4-fluorophenyl)-4-(1-methylcyclopropyl)furo[3,2-d]pyrimidine-6-carbonyl]-3,3-dimethylpiperazin-2-one.
What is the SMILES notation for 4-[2-(4-fluorophenyl)-4-(1-methylcyclopropyl)furo[3,2-d]pyrimidine-6-carbonyl]-3,3-dimethylpiperazin-2-one?
The canonical SMILES for 4-[2-(4-fluorophenyl)-4-(1-methylcyclopropyl)furo[3,2-d]pyrimidine-6-carbonyl]-3,3-dimethylpiperazin-2-one is CC1(c2nc(-c3ccc(F)cc3)nc3cc(C(=O)N4CCNC(=O)C4(C)C)oc23)CC1.
What is the InChIKey of 4-[2-(4-fluorophenyl)-4-(1-methylcyclopropyl)furo[3,2-d]pyrimidine-6-carbonyl]-3,3-dimethylpiperazin-2-one?
The InChIKey is YGKXKRGWXMXXBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O3/c1-22(2)21(30)25-10-11-28(22)20(29)16-12-15-17(31-16)18(23(3)8-9-23)27-19(26-15)13-4-6-14(24)7-5-13/h4-7,12H,8-11H2,1-3H3,(H,25,30).
What are the key properties of 4-[2-(4-fluorophenyl)-4-(1-methylcyclopropyl)furo[3,2-d]pyrimidine-6-carbonyl]-3,3-dimethylpiperazin-2-one?
4-[2-(4-fluorophenyl)-4-(1-methylcyclopropyl)furo[3,2-d]pyrimidine-6-carbonyl]-3,3-dimethylpiperazin-2-one has a molecular weight of 422.46 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-fluorophenyl)-4-(1-methylcyclopropyl)furo[3,2-d]pyrimidine-6-carbonyl]-3,3-dimethylpiperazin-2-one is sourced from PubChem (CID 122574168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).