[(3R)-4-(cyclopropylmethyl)-3-methylpiperazin-1-yl]-[2-fluoro-5-(2H-quinazolin-1-ylmethyl)phenyl]methanone

C25H29FN4O — CID 141432740

IUPAC[(3R)-4-(cyclopropylmethyl)-3-methylpiperazin-1-yl]-[2-fluoro-5-(2H-quinazolin-1-ylmethyl)phenyl]methanone
SMILESC[C@@H]1CN(C(=O)c2cc(CN3CN=Cc4ccccc43)ccc2F)CCN1CC1CC1
InChIInChI=1S/C25H29FN4O/c1-18-14-29(11-10-28(18)15-19-6-7-19)25(31)22-12-20(8-9-23(22)26)16-30-17-27-13-21-4-2-3-5-24(21)30/h2-5,8-9,12-13,18-19H,6-7,10-11,14-17H2,1H3/t18-/m1/s1
InChIKeyXTLGCHKWQVRDHL-GOSISDBHSA-N
MW420.53 g/mol
LogP3.78
Rot. Bonds5

About [(3R)-4-(cyclopropylmethyl)-3-methylpiperazin-1-yl]-[2-fluoro-5-(2H-quinazolin-1-ylmethyl)phenyl]methanone

[(3R)-4-(cyclopropylmethyl)-3-methylpiperazin-1-yl]-[2-fluoro-5-(2H-quinazolin-1-ylmethyl)phenyl]methanone (PubChem CID 141432740) has the molecular formula C25H29FN4O and a molecular weight of 420.53 g/mol. Its IUPAC name is [(3R)-4-(cyclopropylmethyl)-3-methylpiperazin-1-yl]-[2-fluoro-5-(2H-quinazolin-1-ylmethyl)phenyl]methanone.

Molecular Properties

Compound Name[(3R)-4-(cyclopropylmethyl)-3-methylpiperazin-1-yl]-[2-fluoro-5-(2H-quinazolin-1-ylmethyl)phenyl]methanone
PubChem CID141432740
Molecular FormulaC25H29FN4O
Molecular Weight420.53 g/mol
Exact Mass420.23
IUPAC Name[(3R)-4-(cyclopropylmethyl)-3-methylpiperazin-1-yl]-[2-fluoro-5-(2H-quinazolin-1-ylmethyl)phenyl]methanone
SMILESC[C@@H]1CN(C(=O)c2cc(CN3CN=Cc4ccccc43)ccc2F)CCN1CC1CC1
InChIInChI=1S/C25H29FN4O/c1-18-14-29(11-10-28(18)15-19-6-7-19)25(31)22-12-20(8-9-23(22)26)16-30-17-27-13-21-4-2-3-5-24(21)30/h2-5,8-9,12-13,18-19H,6-7,10-11,14-17H2,1H3/t18-/m1/s1
InChIKeyXTLGCHKWQVRDHL-GOSISDBHSA-N
XLogP3.78
TPSA39.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.53
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3R)-4-(cyclopropylmethyl)-3-methylpiperazin-1-yl]-[2-fluoro-5-(2H-quinazolin-1-ylmethyl)phenyl]methanone?
The IUPAC name of [(3R)-4-(cyclopropylmethyl)-3-methylpiperazin-1-yl]-[2-fluoro-5-(2H-quinazolin-1-ylmethyl)phenyl]methanone (CID 141432740) is [(3R)-4-(cyclopropylmethyl)-3-methylpiperazin-1-yl]-[2-fluoro-5-(2H-quinazolin-1-ylmethyl)phenyl]methanone.
What is the SMILES notation for [(3R)-4-(cyclopropylmethyl)-3-methylpiperazin-1-yl]-[2-fluoro-5-(2H-quinazolin-1-ylmethyl)phenyl]methanone?
The canonical SMILES for [(3R)-4-(cyclopropylmethyl)-3-methylpiperazin-1-yl]-[2-fluoro-5-(2H-quinazolin-1-ylmethyl)phenyl]methanone is C[C@@H]1CN(C(=O)c2cc(CN3CN=Cc4ccccc43)ccc2F)CCN1CC1CC1.
What is the InChIKey of [(3R)-4-(cyclopropylmethyl)-3-methylpiperazin-1-yl]-[2-fluoro-5-(2H-quinazolin-1-ylmethyl)phenyl]methanone?
The InChIKey is XTLGCHKWQVRDHL-GOSISDBHSA-N. The full InChI is InChI=1S/C25H29FN4O/c1-18-14-29(11-10-28(18)15-19-6-7-19)25(31)22-12-20(8-9-23(22)26)16-30-17-27-13-21-4-2-3-5-24(21)30/h2-5,8-9,12-13,18-19H,6-7,10-11,14-17H2,1H3/t18-/m1/s1.
What are the key properties of [(3R)-4-(cyclopropylmethyl)-3-methylpiperazin-1-yl]-[2-fluoro-5-(2H-quinazolin-1-ylmethyl)phenyl]methanone?
[(3R)-4-(cyclopropylmethyl)-3-methylpiperazin-1-yl]-[2-fluoro-5-(2H-quinazolin-1-ylmethyl)phenyl]methanone has a molecular weight of 420.53 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-4-(cyclopropylmethyl)-3-methylpiperazin-1-yl]-[2-fluoro-5-(2H-quinazolin-1-ylmethyl)phenyl]methanone is sourced from PubChem (CID 141432740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).