1-[6-[(5-cyclopropylpyrazin-2-yl)amino]-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-pyridinyl]-4-fluoropiperidin-3-ol

C22H28FN7O — CID 177317928

IUPAC1-[6-[(5-cyclopropylpyrazin-2-yl)amino]-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-pyridinyl]-4-fluoropiperidin-3-ol
SMILESOC1CN(c2cc(N3CC4CC3CN4)cc(Nc3cnc(C4CC4)cn3)n2)CCC1F
InChIInChI=1S/C22H28FN7O/c23-17-3-4-29(12-19(17)31)22-7-15(30-11-14-5-16(30)8-24-14)6-20(28-22)27-21-10-25-18(9-26-21)13-1-2-13/h6-7,9-10,13-14,16-17,19,24,31H,1-5,8,11-12H2,(H,26,27,28)
InChIKeyUPNAVBJZLMJBQM-UHFFFAOYSA-N
MW425.51 g/mol
LogP1.95
Rot. Bonds5

About 1-[6-[(5-cyclopropylpyrazin-2-yl)amino]-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-pyridinyl]-4-fluoropiperidin-3-ol

1-[6-[(5-cyclopropylpyrazin-2-yl)amino]-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-pyridinyl]-4-fluoropiperidin-3-ol (PubChem CID 177317928) has the molecular formula C22H28FN7O and a molecular weight of 425.51 g/mol. Its IUPAC name is 1-[6-[(5-cyclopropylpyrazin-2-yl)amino]-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-pyridinyl]-4-fluoropiperidin-3-ol.

Molecular Properties

Compound Name1-[6-[(5-cyclopropylpyrazin-2-yl)amino]-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-pyridinyl]-4-fluoropiperidin-3-ol
PubChem CID177317928
Molecular FormulaC22H28FN7O
Molecular Weight425.51 g/mol
Exact Mass425.23
IUPAC Name1-[6-[(5-cyclopropylpyrazin-2-yl)amino]-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-pyridinyl]-4-fluoropiperidin-3-ol
SMILESOC1CN(c2cc(N3CC4CC3CN4)cc(Nc3cnc(C4CC4)cn3)n2)CCC1F
InChIInChI=1S/C22H28FN7O/c23-17-3-4-29(12-19(17)31)22-7-15(30-11-14-5-16(30)8-24-14)6-20(28-22)27-21-10-25-18(9-26-21)13-1-2-13/h6-7,9-10,13-14,16-17,19,24,31H,1-5,8,11-12H2,(H,26,27,28)
InChIKeyUPNAVBJZLMJBQM-UHFFFAOYSA-N
XLogP1.95
TPSA89.44 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-[6-[(5-cyclopropylpyrazin-2-yl)amino]-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-pyridinyl]-4-fluoropiperidin-3-ol with MolForge

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Related Compounds

[1-[5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[[(3R)-piperidin-3-yl]amino]pyrimidin-4-yl]piperidin-4-yl]methanol
CID 118164326
[1-[5-Fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-(piperidin-3-ylamino)pyrimidin-4-yl]piperidin-4-yl]methanol
CID 118164327
(3R)-1-[5-[[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-2-yl]amino]-3-fluoro-2-pyridinyl]pyrrolidin-3-ol
CID 118878104
(3S)-1-[5-[[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-2-yl]amino]-3-fluoro-2-pyridinyl]pyrrolidin-3-ol
CID 118878253
1-[5-[[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-2-yl]amino]-3-fluoro-2-pyridinyl]pyrrolidin-3-ol
CID 130338949
1-[5-[[4-(3,8-Diazabicyclo[3.2.1]octan-3-yl)pyrimidin-2-yl]amino]-3-fluoro-2-pyridinyl]pyrrolidin-3-ol
CID 132174582
(3S)-1-[5-[[4-[(5S)-3,8-diazabicyclo[3.2.1]oct-1(7)-en-3-yl]pyrimidin-2-yl]amino]-3-fluoro-2-pyridinyl]pyrrolidin-3-ol
CID 148724641
[(3R,4S)-1-(3-fluorophenyl)-3-[(4-piperidin-1-yl-2-pyridinyl)amino]piperidin-4-yl]methanol
CID 171539440
1-[2-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]-4-pyridinyl]piperidin-3-ol
CID 171539926
[(3S,4R)-1-(3-fluorophenyl)-3-[(4-piperidin-1-yl-2-pyridinyl)amino]piperidin-4-yl]methanol
CID 171540220
(3S,4R,5S)-1-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-3,4-diol
CID 171557564
(4R,8R)-6-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6-azaspiro[2.5]octan-8-ol
CID 171558248

Frequently Asked Questions

What is the IUPAC name of 1-[6-[(5-cyclopropylpyrazin-2-yl)amino]-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-pyridinyl]-4-fluoropiperidin-3-ol?
The IUPAC name of 1-[6-[(5-cyclopropylpyrazin-2-yl)amino]-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-pyridinyl]-4-fluoropiperidin-3-ol (CID 177317928) is 1-[6-[(5-cyclopropylpyrazin-2-yl)amino]-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-pyridinyl]-4-fluoropiperidin-3-ol.
What is the SMILES notation for 1-[6-[(5-cyclopropylpyrazin-2-yl)amino]-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-pyridinyl]-4-fluoropiperidin-3-ol?
The canonical SMILES for 1-[6-[(5-cyclopropylpyrazin-2-yl)amino]-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-pyridinyl]-4-fluoropiperidin-3-ol is OC1CN(c2cc(N3CC4CC3CN4)cc(Nc3cnc(C4CC4)cn3)n2)CCC1F.
What is the InChIKey of 1-[6-[(5-cyclopropylpyrazin-2-yl)amino]-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-pyridinyl]-4-fluoropiperidin-3-ol?
The InChIKey is UPNAVBJZLMJBQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN7O/c23-17-3-4-29(12-19(17)31)22-7-15(30-11-14-5-16(30)8-24-14)6-20(28-22)27-21-10-25-18(9-26-21)13-1-2-13/h6-7,9-10,13-14,16-17,19,24,31H,1-5,8,11-12H2,(H,26,27,28).
What are the key properties of 1-[6-[(5-cyclopropylpyrazin-2-yl)amino]-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-pyridinyl]-4-fluoropiperidin-3-ol?
1-[6-[(5-cyclopropylpyrazin-2-yl)amino]-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-pyridinyl]-4-fluoropiperidin-3-ol has a molecular weight of 425.51 g/mol, XLogP of 1.95, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(5-cyclopropylpyrazin-2-yl)amino]-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-pyridinyl]-4-fluoropiperidin-3-ol is sourced from PubChem (CID 177317928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).