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

C28H27F2N7 — CID 177383212

IUPACN-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-7-[3-(dimethylamino)pyrrolidin-1-yl]quinazolin-4-amine
SMILESCN(C)C1CCN(c2ccc3c(Nc4n[nH]c5ccc(Cc6cc(F)cc(F)c6)cc45)ncnc3c2)C1
InChIInChI=1S/C28H27F2N7/c1-36(2)22-7-8-37(15-22)21-4-5-23-26(14-21)31-16-32-27(23)33-28-24-12-17(3-6-25(24)34-35-28)9-18-10-19(29)13-20(30)11-18/h3-6,10-14,16,22H,7-9,15H2,1-2H3,(H2,31,32,33,34,35)
InChIKeyBYQUIMFDELQJJR-UHFFFAOYSA-N
MW499.57 g/mol
LogP5.26
Rot. Bonds6

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

N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-7-[3-(dimethylamino)pyrrolidin-1-yl]quinazolin-4-amine (PubChem CID 177383212) has the molecular formula C28H27F2N7 and a molecular weight of 499.57 g/mol. Its IUPAC name is N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-7-[3-(dimethylamino)pyrrolidin-1-yl]quinazolin-4-amine.

Molecular Properties

Compound NameN-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-7-[3-(dimethylamino)pyrrolidin-1-yl]quinazolin-4-amine
PubChem CID177383212
Molecular FormulaC28H27F2N7
Molecular Weight499.57 g/mol
Exact Mass499.23
IUPAC NameN-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-7-[3-(dimethylamino)pyrrolidin-1-yl]quinazolin-4-amine
SMILESCN(C)C1CCN(c2ccc3c(Nc4n[nH]c5ccc(Cc6cc(F)cc(F)c6)cc45)ncnc3c2)C1
InChIInChI=1S/C28H27F2N7/c1-36(2)22-7-8-37(15-22)21-4-5-23-26(14-21)31-16-32-27(23)33-28-24-12-17(3-6-25(24)34-35-28)9-18-10-19(29)13-20(30)11-18/h3-6,10-14,16,22H,7-9,15H2,1-2H3,(H2,31,32,33,34,35)
InChIKeyBYQUIMFDELQJJR-UHFFFAOYSA-N
XLogP5.26
TPSA72.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.57
LogP ≤ 55.26
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-[3-(dimethylamino)pyrrolidin-1-yl]quinazolin-4-amine?
The IUPAC name of N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-7-[3-(dimethylamino)pyrrolidin-1-yl]quinazolin-4-amine (CID 177383212) is N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-7-[3-(dimethylamino)pyrrolidin-1-yl]quinazolin-4-amine.
What is the SMILES notation for N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-7-[3-(dimethylamino)pyrrolidin-1-yl]quinazolin-4-amine?
The canonical SMILES for N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-7-[3-(dimethylamino)pyrrolidin-1-yl]quinazolin-4-amine is CN(C)C1CCN(c2ccc3c(Nc4n[nH]c5ccc(Cc6cc(F)cc(F)c6)cc45)ncnc3c2)C1.
What is the InChIKey of N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-7-[3-(dimethylamino)pyrrolidin-1-yl]quinazolin-4-amine?
The InChIKey is BYQUIMFDELQJJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F2N7/c1-36(2)22-7-8-37(15-22)21-4-5-23-26(14-21)31-16-32-27(23)33-28-24-12-17(3-6-25(24)34-35-28)9-18-10-19(29)13-20(30)11-18/h3-6,10-14,16,22H,7-9,15H2,1-2H3,(H2,31,32,33,34,35).
What are the key properties of N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-7-[3-(dimethylamino)pyrrolidin-1-yl]quinazolin-4-amine?
N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-7-[3-(dimethylamino)pyrrolidin-1-yl]quinazolin-4-amine has a molecular weight of 499.57 g/mol, XLogP of 5.26, 6 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-[3-(dimethylamino)pyrrolidin-1-yl]quinazolin-4-amine is sourced from PubChem (CID 177383212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).