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

C24H25FN10O2 — CID 155195785

IUPAC[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]-[3-[4-(hydroxymethyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
SMILESCc1cc(Nc2cc(CO)nc(N3CC4CCC(C3)N4C(=O)c3ccc(-n4cc(F)cn4)nc3)n2)n[nH]1
InChIInChI=1S/C24H25FN10O2/c1-14-6-21(32-31-14)29-20-7-17(13-36)28-24(30-20)33-11-18-3-4-19(12-33)35(18)23(37)15-2-5-22(26-8-15)34-10-16(25)9-27-34/h2,5-10,18-19,36H,3-4,11-13H2,1H3,(H2,28,29,30,31,32)
InChIKeyCCUUDEMWQBBGBT-UHFFFAOYSA-N
MW504.53 g/mol
LogP1.96
Rot. Bonds6

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

[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]-[3-[4-(hydroxymethyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone (PubChem CID 155195785) has the molecular formula C24H25FN10O2 and a molecular weight of 504.53 g/mol. Its IUPAC name is [6-(4-fluoropyrazol-1-yl)-3-pyridinyl]-[3-[4-(hydroxymethyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-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-(hydroxymethyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
PubChem CID155195785
Molecular FormulaC24H25FN10O2
Molecular Weight504.53 g/mol
Exact Mass504.21
IUPAC Name[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]-[3-[4-(hydroxymethyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
SMILESCc1cc(Nc2cc(CO)nc(N3CC4CCC(C3)N4C(=O)c3ccc(-n4cc(F)cn4)nc3)n2)n[nH]1
InChIInChI=1S/C24H25FN10O2/c1-14-6-21(32-31-14)29-20-7-17(13-36)28-24(30-20)33-11-18-3-4-19(12-33)35(18)23(37)15-2-5-22(26-8-15)34-10-16(25)9-27-34/h2,5-10,18-19,36H,3-4,11-13H2,1H3,(H2,28,29,30,31,32)
InChIKeyCCUUDEMWQBBGBT-UHFFFAOYSA-N
XLogP1.96
TPSA140.98 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.53
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of [6-(4-fluoropyrazol-1-yl)-3-pyridinyl]-[3-[4-(hydroxymethyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-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-(hydroxymethyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone (CID 155195785) is [6-(4-fluoropyrazol-1-yl)-3-pyridinyl]-[3-[4-(hydroxymethyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-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-(hydroxymethyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-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-(hydroxymethyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone is Cc1cc(Nc2cc(CO)nc(N3CC4CCC(C3)N4C(=O)c3ccc(-n4cc(F)cn4)nc3)n2)n[nH]1.
What is the InChIKey of [6-(4-fluoropyrazol-1-yl)-3-pyridinyl]-[3-[4-(hydroxymethyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone?
The InChIKey is CCUUDEMWQBBGBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN10O2/c1-14-6-21(32-31-14)29-20-7-17(13-36)28-24(30-20)33-11-18-3-4-19(12-33)35(18)23(37)15-2-5-22(26-8-15)34-10-16(25)9-27-34/h2,5-10,18-19,36H,3-4,11-13H2,1H3,(H2,28,29,30,31,32).
What are the key properties of [6-(4-fluoropyrazol-1-yl)-3-pyridinyl]-[3-[4-(hydroxymethyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone?
[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]-[3-[4-(hydroxymethyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone has a molecular weight of 504.53 g/mol, XLogP of 1.96, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(4-fluoropyrazol-1-yl)-3-pyridinyl]-[3-[4-(hydroxymethyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone is sourced from PubChem (CID 155195785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).