N-(7-fluoro-1H-indazol-3-yl)-8-piperazin-1-yl-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine

C26H21F4N7 — CID 142125984

IUPACN-(7-fluoro-1H-indazol-3-yl)-8-piperazin-1-yl-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine
SMILESFc1cccc2c(Nc3nc(-c4ccccc4C(F)(F)F)nc4c(N5CCNCC5)cccc34)n[nH]c12
InChIInChI=1S/C26H21F4N7/c27-19-9-3-6-16-21(19)35-36-25(16)34-24-17-7-4-10-20(37-13-11-31-12-14-37)22(17)32-23(33-24)15-5-1-2-8-18(15)26(28,29)30/h1-10,31H,11-14H2,(H2,32,33,34,35,36)
InChIKeyLHCSHZPLQVBHGH-UHFFFAOYSA-N
MW507.50 g/mol
LogP5.48
Rot. Bonds4

About N-(7-fluoro-1H-indazol-3-yl)-8-piperazin-1-yl-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine

N-(7-fluoro-1H-indazol-3-yl)-8-piperazin-1-yl-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine (PubChem CID 142125984) has the molecular formula C26H21F4N7 and a molecular weight of 507.50 g/mol. Its IUPAC name is N-(7-fluoro-1H-indazol-3-yl)-8-piperazin-1-yl-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine.

Molecular Properties

Compound NameN-(7-fluoro-1H-indazol-3-yl)-8-piperazin-1-yl-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine
PubChem CID142125984
Molecular FormulaC26H21F4N7
Molecular Weight507.50 g/mol
Exact Mass507.18
IUPAC NameN-(7-fluoro-1H-indazol-3-yl)-8-piperazin-1-yl-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine
SMILESFc1cccc2c(Nc3nc(-c4ccccc4C(F)(F)F)nc4c(N5CCNCC5)cccc34)n[nH]c12
InChIInChI=1S/C26H21F4N7/c27-19-9-3-6-16-21(19)35-36-25(16)34-24-17-7-4-10-20(37-13-11-31-12-14-37)22(17)32-23(33-24)15-5-1-2-8-18(15)26(28,29)30/h1-10,31H,11-14H2,(H2,32,33,34,35,36)
InChIKeyLHCSHZPLQVBHGH-UHFFFAOYSA-N
XLogP5.48
TPSA81.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.50
LogP ≤ 55.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1[2(3Fluorophenyl)5H,6H,7H,8Hpyrazolo[3,2b]quinazolin9yl]piperazine (Inh 6)
CID 1441765
N-(5-tert-butyl-1H-pyrazol-3-yl)-8-fluoro-2-[(2R)-2-methylpiperazin-1-yl]quinazolin-4-amine
CID 137552747
N-[[5-[3-(4,6-difluoro-1H-benzimidazol-2-yl)-1H-indazol-4-yl]-4-methyl-3-pyridinyl]methyl]ethanamine
CID 136631124
N-(1,2-dimethyl-1H-benzimidazol-5-yl)-4-phenyl-1-phthalazinamine
CID 6403897
2-N-[(4-fluorophenyl)methyl]-4-N-(5-methyl-1H-pyrazol-3-yl)quinazoline-2,4-diamine
CID 9924438
5-phenyl-2-(1H-pyrazol-4-yl)-N-(pyridin-2-ylmethyl)quinazolin-4-amine
CID 68204906
US10227343, Example 47
CID 134191663
US10227343, Example 63
CID 134191673
US10227343, Example 69
CID 134191677
4-(3-(4-methyl-1H-benzo[d]imidazol-2-yl)-1H-pyrazolo[3,4-b]pyridin-5-yl)isoquinoline
CID 135497852
N-ethyl-N-((2-(5-(isoquinolin-4-yl)-1H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzo[d]imidazol-4-yl)methyl)ethanamine
CID 135497855
N-((2-(5-(isoquinolin-4-yl)-1H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzo[d]imidazol-4-yl)methyl)propan-2-amine
CID 135497865

Frequently Asked Questions

What is the IUPAC name of N-(7-fluoro-1H-indazol-3-yl)-8-piperazin-1-yl-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine?
The IUPAC name of N-(7-fluoro-1H-indazol-3-yl)-8-piperazin-1-yl-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine (CID 142125984) is N-(7-fluoro-1H-indazol-3-yl)-8-piperazin-1-yl-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine.
What is the SMILES notation for N-(7-fluoro-1H-indazol-3-yl)-8-piperazin-1-yl-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine?
The canonical SMILES for N-(7-fluoro-1H-indazol-3-yl)-8-piperazin-1-yl-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine is Fc1cccc2c(Nc3nc(-c4ccccc4C(F)(F)F)nc4c(N5CCNCC5)cccc34)n[nH]c12.
What is the InChIKey of N-(7-fluoro-1H-indazol-3-yl)-8-piperazin-1-yl-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine?
The InChIKey is LHCSHZPLQVBHGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F4N7/c27-19-9-3-6-16-21(19)35-36-25(16)34-24-17-7-4-10-20(37-13-11-31-12-14-37)22(17)32-23(33-24)15-5-1-2-8-18(15)26(28,29)30/h1-10,31H,11-14H2,(H2,32,33,34,35,36).
What are the key properties of N-(7-fluoro-1H-indazol-3-yl)-8-piperazin-1-yl-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine?
N-(7-fluoro-1H-indazol-3-yl)-8-piperazin-1-yl-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine has a molecular weight of 507.50 g/mol, XLogP of 5.48, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-fluoro-1H-indazol-3-yl)-8-piperazin-1-yl-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine is sourced from PubChem (CID 142125984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).