N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-7-(4-methylpiperazin-1-yl)quinazolin-4-amine

C27H25F2N7 — CID 171034102

IUPACN-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-7-(4-methylpiperazin-1-yl)quinazolin-4-amine
SMILESCN1CCN(c2ccc3c(Nc4n[nH]c5ccc(Cc6cc(F)cc(F)c6)cc45)ncnc3c2)CC1
InChIInChI=1S/C27H25F2N7/c1-35-6-8-36(9-7-35)21-3-4-22-25(15-21)30-16-31-26(22)32-27-23-13-17(2-5-24(23)33-34-27)10-18-11-19(28)14-20(29)12-18/h2-5,11-16H,6-10H2,1H3,(H2,30,31,32,33,34)
InChIKeyZJFBRVTUAWNZFO-UHFFFAOYSA-N
MW485.54 g/mol
LogP4.87
Rot. Bonds5

About N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-7-(4-methylpiperazin-1-yl)quinazolin-4-amine

N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-7-(4-methylpiperazin-1-yl)quinazolin-4-amine (PubChem CID 171034102) has the molecular formula C27H25F2N7 and a molecular weight of 485.54 g/mol. Its IUPAC name is N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-7-(4-methylpiperazin-1-yl)quinazolin-4-amine.

Molecular Properties

Compound NameN-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-7-(4-methylpiperazin-1-yl)quinazolin-4-amine
PubChem CID171034102
Molecular FormulaC27H25F2N7
Molecular Weight485.54 g/mol
Exact Mass485.21
IUPAC NameN-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-7-(4-methylpiperazin-1-yl)quinazolin-4-amine
SMILESCN1CCN(c2ccc3c(Nc4n[nH]c5ccc(Cc6cc(F)cc(F)c6)cc45)ncnc3c2)CC1
InChIInChI=1S/C27H25F2N7/c1-35-6-8-36(9-7-35)21-3-4-22-25(15-21)30-16-31-26(22)32-27-23-13-17(2-5-24(23)33-34-27)10-18-11-19(28)14-20(29)12-18/h2-5,11-16H,6-10H2,1H3,(H2,30,31,32,33,34)
InChIKeyZJFBRVTUAWNZFO-UHFFFAOYSA-N
XLogP4.87
TPSA72.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.54
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-7-(4-methylpiperazin-1-yl)quinazolin-4-amine?
The IUPAC name of N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-7-(4-methylpiperazin-1-yl)quinazolin-4-amine (CID 171034102) is N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-7-(4-methylpiperazin-1-yl)quinazolin-4-amine.
What is the SMILES notation for N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-7-(4-methylpiperazin-1-yl)quinazolin-4-amine?
The canonical SMILES for N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-7-(4-methylpiperazin-1-yl)quinazolin-4-amine is CN1CCN(c2ccc3c(Nc4n[nH]c5ccc(Cc6cc(F)cc(F)c6)cc45)ncnc3c2)CC1.
What is the InChIKey of N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-7-(4-methylpiperazin-1-yl)quinazolin-4-amine?
The InChIKey is ZJFBRVTUAWNZFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F2N7/c1-35-6-8-36(9-7-35)21-3-4-22-25(15-21)30-16-31-26(22)32-27-23-13-17(2-5-24(23)33-34-27)10-18-11-19(28)14-20(29)12-18/h2-5,11-16H,6-10H2,1H3,(H2,30,31,32,33,34).
What are the key properties of N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-7-(4-methylpiperazin-1-yl)quinazolin-4-amine?
N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-7-(4-methylpiperazin-1-yl)quinazolin-4-amine has a molecular weight of 485.54 g/mol, XLogP of 4.87, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-7-(4-methylpiperazin-1-yl)quinazolin-4-amine is sourced from PubChem (CID 171034102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).