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

C27H24F2N6 — CID 177383213

IUPACN-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-7-piperidin-1-ylquinazolin-4-amine
SMILESFc1cc(F)cc(Cc2ccc3[nH]nc(Nc4ncnc5cc(N6CCCCC6)ccc45)c3c2)c1
InChIInChI=1S/C27H24F2N6/c28-19-11-18(12-20(29)14-19)10-17-4-7-24-23(13-17)27(34-33-24)32-26-22-6-5-21(15-25(22)30-16-31-26)35-8-2-1-3-9-35/h4-7,11-16H,1-3,8-10H2,(H2,30,31,32,33,34)
InChIKeySCJAAYKNZPCSOO-UHFFFAOYSA-N
MW470.53 g/mol
LogP6.11
Rot. Bonds5

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

N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-7-piperidin-1-ylquinazolin-4-amine (PubChem CID 177383213) has the molecular formula C27H24F2N6 and a molecular weight of 470.53 g/mol. Its IUPAC name is N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-7-piperidin-1-ylquinazolin-4-amine.

Molecular Properties

Compound NameN-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-7-piperidin-1-ylquinazolin-4-amine
PubChem CID177383213
Molecular FormulaC27H24F2N6
Molecular Weight470.53 g/mol
Exact Mass470.20
IUPAC NameN-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-7-piperidin-1-ylquinazolin-4-amine
SMILESFc1cc(F)cc(Cc2ccc3[nH]nc(Nc4ncnc5cc(N6CCCCC6)ccc45)c3c2)c1
InChIInChI=1S/C27H24F2N6/c28-19-11-18(12-20(29)14-19)10-17-4-7-24-23(13-17)27(34-33-24)32-26-22-6-5-21(15-25(22)30-16-31-26)35-8-2-1-3-9-35/h4-7,11-16H,1-3,8-10H2,(H2,30,31,32,33,34)
InChIKeySCJAAYKNZPCSOO-UHFFFAOYSA-N
XLogP6.11
TPSA69.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.53
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-7-piperidin-1-ylquinazolin-4-amine?
The IUPAC name of N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-7-piperidin-1-ylquinazolin-4-amine (CID 177383213) is N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-7-piperidin-1-ylquinazolin-4-amine.
What is the SMILES notation for N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-7-piperidin-1-ylquinazolin-4-amine?
The canonical SMILES for N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-7-piperidin-1-ylquinazolin-4-amine is Fc1cc(F)cc(Cc2ccc3[nH]nc(Nc4ncnc5cc(N6CCCCC6)ccc45)c3c2)c1.
What is the InChIKey of N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-7-piperidin-1-ylquinazolin-4-amine?
The InChIKey is SCJAAYKNZPCSOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F2N6/c28-19-11-18(12-20(29)14-19)10-17-4-7-24-23(13-17)27(34-33-24)32-26-22-6-5-21(15-25(22)30-16-31-26)35-8-2-1-3-9-35/h4-7,11-16H,1-3,8-10H2,(H2,30,31,32,33,34).
What are the key properties of N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-7-piperidin-1-ylquinazolin-4-amine?
N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-7-piperidin-1-ylquinazolin-4-amine has a molecular weight of 470.53 g/mol, XLogP of 6.11, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-7-piperidin-1-ylquinazolin-4-amine is sourced from PubChem (CID 177383213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).