3-[[3-cyclopropyl-5-[(3-hydroxypiperidin-4-yl)methylamino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-5-methylbenzonitrile

C23H27N7O — CID 155104291

IUPAC3-[[3-cyclopropyl-5-[(3-hydroxypiperidin-4-yl)methylamino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-5-methylbenzonitrile
SMILESCc1cc(C#N)cc(Nc2cc(NCC3CCNCC3O)nc3c(C4CC4)cnn23)c1
InChIInChI=1S/C23H27N7O/c1-14-6-15(10-24)8-18(7-14)28-22-9-21(26-11-17-4-5-25-13-20(17)31)29-23-19(16-2-3-16)12-27-30(22)23/h6-9,12,16-17,20,25,28,31H,2-5,11,13H2,1H3,(H,26,29)
InChIKeyQJXQLQQSKRPQQE-UHFFFAOYSA-N
MW417.52 g/mol
LogP2.91
Rot. Bonds6

About 3-[[3-cyclopropyl-5-[(3-hydroxypiperidin-4-yl)methylamino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-5-methylbenzonitrile

3-[[3-cyclopropyl-5-[(3-hydroxypiperidin-4-yl)methylamino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-5-methylbenzonitrile (PubChem CID 155104291) has the molecular formula C23H27N7O and a molecular weight of 417.52 g/mol. Its IUPAC name is 3-[[3-cyclopropyl-5-[(3-hydroxypiperidin-4-yl)methylamino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-5-methylbenzonitrile.

Molecular Properties

Compound Name3-[[3-cyclopropyl-5-[(3-hydroxypiperidin-4-yl)methylamino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-5-methylbenzonitrile
PubChem CID155104291
Molecular FormulaC23H27N7O
Molecular Weight417.52 g/mol
Exact Mass417.23
IUPAC Name3-[[3-cyclopropyl-5-[(3-hydroxypiperidin-4-yl)methylamino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-5-methylbenzonitrile
SMILESCc1cc(C#N)cc(Nc2cc(NCC3CCNCC3O)nc3c(C4CC4)cnn23)c1
InChIInChI=1S/C23H27N7O/c1-14-6-15(10-24)8-18(7-14)28-22-9-21(26-11-17-4-5-25-13-20(17)31)29-23-19(16-2-3-16)12-27-30(22)23/h6-9,12,16-17,20,25,28,31H,2-5,11,13H2,1H3,(H,26,29)
InChIKeyQJXQLQQSKRPQQE-UHFFFAOYSA-N
XLogP2.91
TPSA110.30 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.52
LogP ≤ 52.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

3-[[3-cyclopropyl-5-[[(3S,4S)-3-hydroxypiperidin-4-yl]methylamino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-5-fluorobenzonitrile
CID 155104333
3-cyclobutyl-7-N-(3-fluoro-5-methylphenyl)-5-N-[[(3S)-piperidin-3-yl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine
CID 155104200
3-[[3-cyclopropyl-5-[(1-hydroxypiperidin-4-yl)methylamino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzonitrile
CID 155104170
3-cyclopropyl-7-N-(3-fluorophenyl)-5-N-[[(3S)-piperidin-3-yl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine
CID 155104155
3-cyclobutyl-7-N-[3-methyl-5-(trifluoromethyl)phenyl]-5-N-piperidin-3-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine
CID 155121780
4-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol
CID 123541941
(3R,4R)-4-[[[3-propan-2-yl-7-[(2-propan-2-ylpyrazol-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol
CID 166594738
6-[[(3S,4S)-3-hydroxypiperidin-4-yl]methylamino]-2,4-dimethylpyridine-3-carbonitrile;dihydrochloride
CID 154910874
(3R,4R)-4-[[[3-ethyl-7-[(4-phenylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol
CID 167260012
(3R,4R)-4-[[[3-chloro-7-[(4-pyridin-2-ylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol
CID 166529604
3-cyclobutyl-N-(3-fluoro-5-methylphenyl)-5-piperidin-3-yloxypyrazolo[1,5-a]pyrimidin-7-amine
CID 155104215
3-[(5-chloro-3-cyclobutylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-5-fluorobenzonitrile
CID 155104328

Frequently Asked Questions

What is the IUPAC name of 3-[[3-cyclopropyl-5-[(3-hydroxypiperidin-4-yl)methylamino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-5-methylbenzonitrile?
The IUPAC name of 3-[[3-cyclopropyl-5-[(3-hydroxypiperidin-4-yl)methylamino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-5-methylbenzonitrile (CID 155104291) is 3-[[3-cyclopropyl-5-[(3-hydroxypiperidin-4-yl)methylamino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-5-methylbenzonitrile.
What is the SMILES notation for 3-[[3-cyclopropyl-5-[(3-hydroxypiperidin-4-yl)methylamino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-5-methylbenzonitrile?
The canonical SMILES for 3-[[3-cyclopropyl-5-[(3-hydroxypiperidin-4-yl)methylamino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-5-methylbenzonitrile is Cc1cc(C#N)cc(Nc2cc(NCC3CCNCC3O)nc3c(C4CC4)cnn23)c1.
What is the InChIKey of 3-[[3-cyclopropyl-5-[(3-hydroxypiperidin-4-yl)methylamino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-5-methylbenzonitrile?
The InChIKey is QJXQLQQSKRPQQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O/c1-14-6-15(10-24)8-18(7-14)28-22-9-21(26-11-17-4-5-25-13-20(17)31)29-23-19(16-2-3-16)12-27-30(22)23/h6-9,12,16-17,20,25,28,31H,2-5,11,13H2,1H3,(H,26,29).
What are the key properties of 3-[[3-cyclopropyl-5-[(3-hydroxypiperidin-4-yl)methylamino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-5-methylbenzonitrile?
3-[[3-cyclopropyl-5-[(3-hydroxypiperidin-4-yl)methylamino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-5-methylbenzonitrile has a molecular weight of 417.52 g/mol, XLogP of 2.91, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-cyclopropyl-5-[(3-hydroxypiperidin-4-yl)methylamino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-5-methylbenzonitrile is sourced from PubChem (CID 155104291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).