4-N-cyclopropyl-2-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]furo[3,2-d]pyrimidine-2,4-diamine

C20H23FN6O — CID 68755414

IUPAC4-N-cyclopropyl-2-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]furo[3,2-d]pyrimidine-2,4-diamine
SMILESCN1CCN(c2ccc(Nc3nc(NC4CC4)c4occc4n3)cc2F)CC1
InChIInChI=1S/C20H23FN6O/c1-26-7-9-27(10-8-26)17-5-4-14(12-15(17)21)23-20-24-16-6-11-28-18(16)19(25-20)22-13-2-3-13/h4-6,11-13H,2-3,7-10H2,1H3,(H2,22,23,24,25)
InChIKeyRZAVFLNYYQUKQR-UHFFFAOYSA-N
MW382.44 g/mol
LogP3.43
Rot. Bonds5

About 4-N-cyclopropyl-2-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]furo[3,2-d]pyrimidine-2,4-diamine

4-N-cyclopropyl-2-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]furo[3,2-d]pyrimidine-2,4-diamine (PubChem CID 68755414) has the molecular formula C20H23FN6O and a molecular weight of 382.44 g/mol. Its IUPAC name is 4-N-cyclopropyl-2-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]furo[3,2-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-cyclopropyl-2-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]furo[3,2-d]pyrimidine-2,4-diamine
PubChem CID68755414
Molecular FormulaC20H23FN6O
Molecular Weight382.44 g/mol
Exact Mass382.19
IUPAC Name4-N-cyclopropyl-2-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]furo[3,2-d]pyrimidine-2,4-diamine
SMILESCN1CCN(c2ccc(Nc3nc(NC4CC4)c4occc4n3)cc2F)CC1
InChIInChI=1S/C20H23FN6O/c1-26-7-9-27(10-8-26)17-5-4-14(12-15(17)21)23-20-24-16-6-11-28-18(16)19(25-20)22-13-2-3-13/h4-6,11-13H,2-3,7-10H2,1H3,(H2,22,23,24,25)
InChIKeyRZAVFLNYYQUKQR-UHFFFAOYSA-N
XLogP3.43
TPSA69.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-cyclopropyl-2-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]furo[3,2-d]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-cyclopropyl-2-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]furo[3,2-d]pyrimidine-2,4-diamine (CID 68755414) is 4-N-cyclopropyl-2-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]furo[3,2-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-cyclopropyl-2-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]furo[3,2-d]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-cyclopropyl-2-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]furo[3,2-d]pyrimidine-2,4-diamine is CN1CCN(c2ccc(Nc3nc(NC4CC4)c4occc4n3)cc2F)CC1.
What is the InChIKey of 4-N-cyclopropyl-2-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]furo[3,2-d]pyrimidine-2,4-diamine?
The InChIKey is RZAVFLNYYQUKQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN6O/c1-26-7-9-27(10-8-26)17-5-4-14(12-15(17)21)23-20-24-16-6-11-28-18(16)19(25-20)22-13-2-3-13/h4-6,11-13H,2-3,7-10H2,1H3,(H2,22,23,24,25).
What are the key properties of 4-N-cyclopropyl-2-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]furo[3,2-d]pyrimidine-2,4-diamine?
4-N-cyclopropyl-2-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]furo[3,2-d]pyrimidine-2,4-diamine has a molecular weight of 382.44 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-cyclopropyl-2-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]furo[3,2-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 68755414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).