[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]-[3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone

C27H25FN10O — CID 155205093

IUPAC[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]-[3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
SMILESCc1cc(Nc2nc(N3CC4CCC(C3)N4C(=O)c3ccc(-n4cc(F)cn4)nc3)nc3ccccc23)n[nH]1
InChIInChI=1S/C27H25FN10O/c1-16-10-23(35-34-16)32-25-21-4-2-3-5-22(21)31-27(33-25)36-14-19-7-8-20(15-36)38(19)26(39)17-6-9-24(29-11-17)37-13-18(28)12-30-37/h2-6,9-13,19-20H,7-8,14-15H2,1H3,(H2,31,32,33,34,35)
InChIKeyXQYRIHGWAJPTNC-UHFFFAOYSA-N
MW524.56 g/mol
LogP3.62
Rot. Bonds5

About [6-(4-fluoropyrazol-1-yl)-3-pyridinyl]-[3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone

[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]-[3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone (PubChem CID 155205093) has the molecular formula C27H25FN10O and a molecular weight of 524.56 g/mol. Its IUPAC name is [6-(4-fluoropyrazol-1-yl)-3-pyridinyl]-[3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone.

Molecular Properties

Compound Name[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]-[3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
PubChem CID155205093
Molecular FormulaC27H25FN10O
Molecular Weight524.56 g/mol
Exact Mass524.22
IUPAC Name[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]-[3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
SMILESCc1cc(Nc2nc(N3CC4CCC(C3)N4C(=O)c3ccc(-n4cc(F)cn4)nc3)nc3ccccc23)n[nH]1
InChIInChI=1S/C27H25FN10O/c1-16-10-23(35-34-16)32-25-21-4-2-3-5-22(21)31-27(33-25)36-14-19-7-8-20(15-36)38(19)26(39)17-6-9-24(29-11-17)37-13-18(28)12-30-37/h2-6,9-13,19-20H,7-8,14-15H2,1H3,(H2,31,32,33,34,35)
InChIKeyXQYRIHGWAJPTNC-UHFFFAOYSA-N
XLogP3.62
TPSA120.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.56
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [6-(4-fluoropyrazol-1-yl)-3-pyridinyl]-[3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone?
The IUPAC name of [6-(4-fluoropyrazol-1-yl)-3-pyridinyl]-[3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone (CID 155205093) is [6-(4-fluoropyrazol-1-yl)-3-pyridinyl]-[3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone.
What is the SMILES notation for [6-(4-fluoropyrazol-1-yl)-3-pyridinyl]-[3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone?
The canonical SMILES for [6-(4-fluoropyrazol-1-yl)-3-pyridinyl]-[3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone is Cc1cc(Nc2nc(N3CC4CCC(C3)N4C(=O)c3ccc(-n4cc(F)cn4)nc3)nc3ccccc23)n[nH]1.
What is the InChIKey of [6-(4-fluoropyrazol-1-yl)-3-pyridinyl]-[3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone?
The InChIKey is XQYRIHGWAJPTNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN10O/c1-16-10-23(35-34-16)32-25-21-4-2-3-5-22(21)31-27(33-25)36-14-19-7-8-20(15-36)38(19)26(39)17-6-9-24(29-11-17)37-13-18(28)12-30-37/h2-6,9-13,19-20H,7-8,14-15H2,1H3,(H2,31,32,33,34,35).
What are the key properties of [6-(4-fluoropyrazol-1-yl)-3-pyridinyl]-[3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone?
[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]-[3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone has a molecular weight of 524.56 g/mol, XLogP of 3.62, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(4-fluoropyrazol-1-yl)-3-pyridinyl]-[3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone is sourced from PubChem (CID 155205093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).