N-[[2-fluoro-4-[2-(1H-pyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-6-propan-2-ylquinazolin-4-amine

C27H23FN8 — CID 171803760

IUPACN-[[2-fluoro-4-[2-(1H-pyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-6-propan-2-ylquinazolin-4-amine
SMILESCC(C)c1ccc2ncnc(NCc3ccc(-c4ccnc5nc(-c6cn[nH]c6)[nH]c45)cc3F)c2c1
InChIInChI=1S/C27H23FN8/c1-15(2)16-5-6-23-21(9-16)26(32-14-31-23)30-11-18-4-3-17(10-22(18)28)20-7-8-29-27-24(20)35-25(36-27)19-12-33-34-13-19/h3-10,12-15H,11H2,1-2H3,(H,33,34)(H,29,35,36)(H,30,31,32)
InChIKeyXOCIXJFXPGHXKI-UHFFFAOYSA-N
MW478.54 g/mol
LogP5.83
Rot. Bonds6

About N-[[2-fluoro-4-[2-(1H-pyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-6-propan-2-ylquinazolin-4-amine

N-[[2-fluoro-4-[2-(1H-pyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-6-propan-2-ylquinazolin-4-amine (PubChem CID 171803760) has the molecular formula C27H23FN8 and a molecular weight of 478.54 g/mol. Its IUPAC name is N-[[2-fluoro-4-[2-(1H-pyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-6-propan-2-ylquinazolin-4-amine.

Molecular Properties

Compound NameN-[[2-fluoro-4-[2-(1H-pyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-6-propan-2-ylquinazolin-4-amine
PubChem CID171803760
Molecular FormulaC27H23FN8
Molecular Weight478.54 g/mol
Exact Mass478.20
IUPAC NameN-[[2-fluoro-4-[2-(1H-pyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-6-propan-2-ylquinazolin-4-amine
SMILESCC(C)c1ccc2ncnc(NCc3ccc(-c4ccnc5nc(-c6cn[nH]c6)[nH]c45)cc3F)c2c1
InChIInChI=1S/C27H23FN8/c1-15(2)16-5-6-23-21(9-16)26(32-14-31-23)30-11-18-4-3-17(10-22(18)28)20-7-8-29-27-24(20)35-25(36-27)19-12-33-34-13-19/h3-10,12-15H,11H2,1-2H3,(H,33,34)(H,29,35,36)(H,30,31,32)
InChIKeyXOCIXJFXPGHXKI-UHFFFAOYSA-N
XLogP5.83
TPSA108.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.54
LogP ≤ 55.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[2-fluoro-4-[2-(1H-pyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-6-propan-2-ylquinazolin-4-amine?
The IUPAC name of N-[[2-fluoro-4-[2-(1H-pyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-6-propan-2-ylquinazolin-4-amine (CID 171803760) is N-[[2-fluoro-4-[2-(1H-pyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-6-propan-2-ylquinazolin-4-amine.
What is the SMILES notation for N-[[2-fluoro-4-[2-(1H-pyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-6-propan-2-ylquinazolin-4-amine?
The canonical SMILES for N-[[2-fluoro-4-[2-(1H-pyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-6-propan-2-ylquinazolin-4-amine is CC(C)c1ccc2ncnc(NCc3ccc(-c4ccnc5nc(-c6cn[nH]c6)[nH]c45)cc3F)c2c1.
What is the InChIKey of N-[[2-fluoro-4-[2-(1H-pyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-6-propan-2-ylquinazolin-4-amine?
The InChIKey is XOCIXJFXPGHXKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN8/c1-15(2)16-5-6-23-21(9-16)26(32-14-31-23)30-11-18-4-3-17(10-22(18)28)20-7-8-29-27-24(20)35-25(36-27)19-12-33-34-13-19/h3-10,12-15H,11H2,1-2H3,(H,33,34)(H,29,35,36)(H,30,31,32).
What are the key properties of N-[[2-fluoro-4-[2-(1H-pyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-6-propan-2-ylquinazolin-4-amine?
N-[[2-fluoro-4-[2-(1H-pyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-6-propan-2-ylquinazolin-4-amine has a molecular weight of 478.54 g/mol, XLogP of 5.83, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-fluoro-4-[2-(1H-pyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-6-propan-2-ylquinazolin-4-amine is sourced from PubChem (CID 171803760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).