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

C22H29N7O — CID 177317955

IUPAC1-[6-[(5-cyclopropylpyrazin-2-yl)amino]-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-pyridinyl]piperidin-3-ol
SMILESOC1CCCN(c2cc(N3CC4CC3CN4)cc(Nc3cnc(C4CC4)cn3)n2)C1
InChIInChI=1S/C22H29N7O/c30-18-2-1-5-28(13-18)22-8-16(29-12-15-6-17(29)9-23-15)7-20(27-22)26-21-11-24-19(10-25-21)14-3-4-14/h7-8,10-11,14-15,17-18,23,30H,1-6,9,12-13H2,(H,25,26,27)
InChIKeyMCRHDPHBRMJUQR-UHFFFAOYSA-N
MW407.52 g/mol
LogP2.00
Rot. Bonds5

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

1-[6-[(5-cyclopropylpyrazin-2-yl)amino]-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-pyridinyl]piperidin-3-ol (PubChem CID 177317955) has the molecular formula C22H29N7O and a molecular weight of 407.52 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]piperidin-3-ol.

Molecular Properties

Compound Name1-[6-[(5-cyclopropylpyrazin-2-yl)amino]-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-pyridinyl]piperidin-3-ol
PubChem CID177317955
Molecular FormulaC22H29N7O
Molecular Weight407.52 g/mol
Exact Mass407.24
IUPAC Name1-[6-[(5-cyclopropylpyrazin-2-yl)amino]-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-pyridinyl]piperidin-3-ol
SMILESOC1CCCN(c2cc(N3CC4CC3CN4)cc(Nc3cnc(C4CC4)cn3)n2)C1
InChIInChI=1S/C22H29N7O/c30-18-2-1-5-28(13-18)22-8-16(29-12-15-6-17(29)9-23-15)7-20(27-22)26-21-11-24-19(10-25-21)14-3-4-14/h7-8,10-11,14-15,17-18,23,30H,1-6,9,12-13H2,(H,25,26,27)
InChIKeyMCRHDPHBRMJUQR-UHFFFAOYSA-N
XLogP2.00
TPSA89.44 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

5-cyclopropyl-N-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-(3-fluoropiperidin-1-yl)-2-pyridinyl]pyrazin-2-amine
CID 177318061
1-[6-[(5-chloro-4-fluoro-2-pyridinyl)amino]-4-piperazin-1-yl-2-pyridinyl]piperidin-3-ol
CID 177317957
1-[6-[(5-cyclopropyl-2-pyridinyl)amino]-4-piperazin-1-yl-2-pyridinyl]pyrrolidin-3-ol
CID 177317932
1-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[5-[2-[2-[6-[[6-(3,3-difluoropyrrolidin-1-yl)-4-piperazin-1-yl-2-pyridinyl]amino]-4-(trifluoromethyl)-3-pyridinyl]cyclopropyl]cyclopropyl]pyrazin-2-yl]amino]-4-pyridinyl]piperidin-3-ol
CID 177318067
tert-butyl 4-[2-[(5-cyclopropylpyrazin-2-yl)amino]-6-(3,3-difluoro-4-hydroxypyrrolidin-1-yl)-4-pyridinyl]piperazine-1-carboxylate
CID 177317916
1-[6-[(5-cyclopropyl-2-pyridinyl)amino]-4-piperazin-1-yl-2-pyridinyl]piperidin-4-ol
CID 177317959
5-[(3S)-1-(2-methylpyrimidin-4-yl)piperidin-3-yl]-N-pyrazin-2-ylpyrazin-2-amine
CID 124945589
1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[(E)-2-phenylethenyl]pyrimidin-4-yl]azepan-4-ol
CID 143436235
4-[[2-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-pyridinyl]-6-(pyrazin-2-ylamino)-4-pyridinyl]carbamoyl]benzoic acid
CID 66836565
4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]aniline
CID 129406378
(1R,4R)-2-(4-cyclopropyl-5-propan-2-yl-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane
CID 176737207
(5-cyclopropylpyrazin-2-yl)-[6-(3-hydroxyazetidin-1-yl)-4-(4-methylpiperazin-1-yl)-2-pyridinyl]azanium
CID 177318062

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]piperidin-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]piperidin-3-ol (CID 177317955) is 1-[6-[(5-cyclopropylpyrazin-2-yl)amino]-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-pyridinyl]piperidin-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]piperidin-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]piperidin-3-ol is OC1CCCN(c2cc(N3CC4CC3CN4)cc(Nc3cnc(C4CC4)cn3)n2)C1.
What is the InChIKey of 1-[6-[(5-cyclopropylpyrazin-2-yl)amino]-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-pyridinyl]piperidin-3-ol?
The InChIKey is MCRHDPHBRMJUQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N7O/c30-18-2-1-5-28(13-18)22-8-16(29-12-15-6-17(29)9-23-15)7-20(27-22)26-21-11-24-19(10-25-21)14-3-4-14/h7-8,10-11,14-15,17-18,23,30H,1-6,9,12-13H2,(H,25,26,27).
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]piperidin-3-ol?
1-[6-[(5-cyclopropylpyrazin-2-yl)amino]-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-pyridinyl]piperidin-3-ol has a molecular weight of 407.52 g/mol, XLogP of 2.00, 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]piperidin-3-ol is sourced from PubChem (CID 177317955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).