5-cyclopropyl-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-N-(7-fluoro-2-methylindazol-5-yl)quinazolin-4-amine

C25H28FN7 — CID 176567187

IUPAC5-cyclopropyl-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-N-(7-fluoro-2-methylindazol-5-yl)quinazolin-4-amine
SMILESC[C@@H]1CN(c2cc(C3CC3)c3c(Nc4cc(F)c5nn(C)cc5c4)ncnc3c2)C[C@H](C)N1
InChIInChI=1S/C25H28FN7/c1-14-10-33(11-15(2)29-14)19-8-20(16-4-5-16)23-22(9-19)27-13-28-25(23)30-18-6-17-12-32(3)31-24(17)21(26)7-18/h6-9,12-16,29H,4-5,10-11H2,1-3H3,(H,27,28,30)/t14-,15+
InChIKeyKYVJBDAOQAHPKH-GASCZTMLSA-N
MW445.55 g/mol
LogP4.46
Rot. Bonds4

About 5-cyclopropyl-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-N-(7-fluoro-2-methylindazol-5-yl)quinazolin-4-amine

5-cyclopropyl-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-N-(7-fluoro-2-methylindazol-5-yl)quinazolin-4-amine (PubChem CID 176567187) has the molecular formula C25H28FN7 and a molecular weight of 445.55 g/mol. Its IUPAC name is 5-cyclopropyl-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-N-(7-fluoro-2-methylindazol-5-yl)quinazolin-4-amine.

Molecular Properties

Compound Name5-cyclopropyl-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-N-(7-fluoro-2-methylindazol-5-yl)quinazolin-4-amine
PubChem CID176567187
Molecular FormulaC25H28FN7
Molecular Weight445.55 g/mol
Exact Mass445.24
IUPAC Name5-cyclopropyl-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-N-(7-fluoro-2-methylindazol-5-yl)quinazolin-4-amine
SMILESC[C@@H]1CN(c2cc(C3CC3)c3c(Nc4cc(F)c5nn(C)cc5c4)ncnc3c2)C[C@H](C)N1
InChIInChI=1S/C25H28FN7/c1-14-10-33(11-15(2)29-14)19-8-20(16-4-5-16)23-22(9-19)27-13-28-25(23)30-18-6-17-12-32(3)31-24(17)21(26)7-18/h6-9,12-16,29H,4-5,10-11H2,1-3H3,(H,27,28,30)/t14-,15+
InChIKeyKYVJBDAOQAHPKH-GASCZTMLSA-N
XLogP4.46
TPSA70.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.55
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-N-(7-fluoro-2-methylindazol-5-yl)quinazolin-4-amine?
The IUPAC name of 5-cyclopropyl-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-N-(7-fluoro-2-methylindazol-5-yl)quinazolin-4-amine (CID 176567187) is 5-cyclopropyl-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-N-(7-fluoro-2-methylindazol-5-yl)quinazolin-4-amine.
What is the SMILES notation for 5-cyclopropyl-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-N-(7-fluoro-2-methylindazol-5-yl)quinazolin-4-amine?
The canonical SMILES for 5-cyclopropyl-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-N-(7-fluoro-2-methylindazol-5-yl)quinazolin-4-amine is C[C@@H]1CN(c2cc(C3CC3)c3c(Nc4cc(F)c5nn(C)cc5c4)ncnc3c2)C[C@H](C)N1.
What is the InChIKey of 5-cyclopropyl-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-N-(7-fluoro-2-methylindazol-5-yl)quinazolin-4-amine?
The InChIKey is KYVJBDAOQAHPKH-GASCZTMLSA-N. The full InChI is InChI=1S/C25H28FN7/c1-14-10-33(11-15(2)29-14)19-8-20(16-4-5-16)23-22(9-19)27-13-28-25(23)30-18-6-17-12-32(3)31-24(17)21(26)7-18/h6-9,12-16,29H,4-5,10-11H2,1-3H3,(H,27,28,30)/t14-,15+.
What are the key properties of 5-cyclopropyl-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-N-(7-fluoro-2-methylindazol-5-yl)quinazolin-4-amine?
5-cyclopropyl-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-N-(7-fluoro-2-methylindazol-5-yl)quinazolin-4-amine has a molecular weight of 445.55 g/mol, XLogP of 4.46, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-N-(7-fluoro-2-methylindazol-5-yl)quinazolin-4-amine is sourced from PubChem (CID 176567187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).