2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[1-(4-fluorophenyl)pyrazol-4-yl]-6H-pyrrolo[3,4-d]pyrimidin-5-ol

C21H22FN7O — CID 137030825

IUPAC2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[1-(4-fluorophenyl)pyrazol-4-yl]-6H-pyrrolo[3,4-d]pyrimidin-5-ol
SMILESN[C@H]1CCCC[C@H]1Nc1nc(-c2cnn(-c3ccc(F)cc3)c2)c2c(O)[nH]cc2n1
InChIInChI=1S/C21H22FN7O/c22-13-5-7-14(8-6-13)29-11-12(9-25-29)19-18-17(10-24-20(18)30)27-21(28-19)26-16-4-2-1-3-15(16)23/h5-11,15-16,24,30H,1-4,23H2,(H,26,27)/t15-,16+/m0/s1
InChIKeyVCRYAQHPNFBXLP-JKSUJKDBSA-N
MW407.45 g/mol
LogP3.34
Rot. Bonds4

About 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[1-(4-fluorophenyl)pyrazol-4-yl]-6H-pyrrolo[3,4-d]pyrimidin-5-ol

2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[1-(4-fluorophenyl)pyrazol-4-yl]-6H-pyrrolo[3,4-d]pyrimidin-5-ol (PubChem CID 137030825) has the molecular formula C21H22FN7O and a molecular weight of 407.45 g/mol. Its IUPAC name is 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[1-(4-fluorophenyl)pyrazol-4-yl]-6H-pyrrolo[3,4-d]pyrimidin-5-ol.

Molecular Properties

Compound Name2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[1-(4-fluorophenyl)pyrazol-4-yl]-6H-pyrrolo[3,4-d]pyrimidin-5-ol
PubChem CID137030825
Molecular FormulaC21H22FN7O
Molecular Weight407.45 g/mol
Exact Mass407.19
IUPAC Name2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[1-(4-fluorophenyl)pyrazol-4-yl]-6H-pyrrolo[3,4-d]pyrimidin-5-ol
SMILESN[C@H]1CCCC[C@H]1Nc1nc(-c2cnn(-c3ccc(F)cc3)c2)c2c(O)[nH]cc2n1
InChIInChI=1S/C21H22FN7O/c22-13-5-7-14(8-6-13)29-11-12(9-25-29)19-18-17(10-24-20(18)30)27-21(28-19)26-16-4-2-1-3-15(16)23/h5-11,15-16,24,30H,1-4,23H2,(H,26,27)/t15-,16+/m0/s1
InChIKeyVCRYAQHPNFBXLP-JKSUJKDBSA-N
XLogP3.34
TPSA117.67 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 53.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[1-(4-fluorophenyl)pyrazol-4-yl]-6H-pyrrolo[3,4-d]pyrimidin-5-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-[1-(3-Fluoro-benzyl)-1H-indazol-5-ylamino]-pyrrolo[2,1-f][1,2,4]triazin-5-yl}-methanol
CID 22390542
3-(3-Indolylmethyl)-6-(3-hydroxylphenyl)[1,2,4]triazolo[4,3-b][1,2,4]triazine
CID 57406046
3-[[4-(1-Ethylindazol-3-yl)pyrimidin-2-yl]amino]phenol
CID 70682823
6-[2-(4-Fluorophenyl)ethyl]-2-(methylamino)pyrrolo[3,4-d]pyrimidin-5-ol
CID 155544389
2-[4-(1H-benzimidazol-2-yl)-1-phenylpyrazol-3-yl]phenol
CID 139232748
3-{1-[3-(5-fluoro-1H-benzimidazol-2-yl)propyl]-1H-1,2,3-triazol-4-yl}phenol
CID 56718648
1-[[4-(2-Imidazol-1-ylethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]indol-2-ol
CID 90828756
3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridin-6-yl]amino]phenol
CID 118930200
3-fluoro-5-[2-[2-(1-methylpyrazol-4-yl)-5,6-dihydro-1,7-naphthyridin-8-yl]-3H-imidazo[4,5-c]pyridin-7-yl]phenol
CID 126554985
(2R)-3-[[[2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-hydroxymethyl]amino]-2-methylpropanenitrile
CID 126605684
[2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-[[(2R)-1-pyrazol-1-ylpropan-2-yl]amino]methanol
CID 126605949
4-Fluoro-2-[1-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrazol-3-yl]phenol
CID 135927200

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[1-(4-fluorophenyl)pyrazol-4-yl]-6H-pyrrolo[3,4-d]pyrimidin-5-ol?
The IUPAC name of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[1-(4-fluorophenyl)pyrazol-4-yl]-6H-pyrrolo[3,4-d]pyrimidin-5-ol (CID 137030825) is 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[1-(4-fluorophenyl)pyrazol-4-yl]-6H-pyrrolo[3,4-d]pyrimidin-5-ol.
What is the SMILES notation for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[1-(4-fluorophenyl)pyrazol-4-yl]-6H-pyrrolo[3,4-d]pyrimidin-5-ol?
The canonical SMILES for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[1-(4-fluorophenyl)pyrazol-4-yl]-6H-pyrrolo[3,4-d]pyrimidin-5-ol is N[C@H]1CCCC[C@H]1Nc1nc(-c2cnn(-c3ccc(F)cc3)c2)c2c(O)[nH]cc2n1.
What is the InChIKey of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[1-(4-fluorophenyl)pyrazol-4-yl]-6H-pyrrolo[3,4-d]pyrimidin-5-ol?
The InChIKey is VCRYAQHPNFBXLP-JKSUJKDBSA-N. The full InChI is InChI=1S/C21H22FN7O/c22-13-5-7-14(8-6-13)29-11-12(9-25-29)19-18-17(10-24-20(18)30)27-21(28-19)26-16-4-2-1-3-15(16)23/h5-11,15-16,24,30H,1-4,23H2,(H,26,27)/t15-,16+/m0/s1.
What are the key properties of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[1-(4-fluorophenyl)pyrazol-4-yl]-6H-pyrrolo[3,4-d]pyrimidin-5-ol?
2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[1-(4-fluorophenyl)pyrazol-4-yl]-6H-pyrrolo[3,4-d]pyrimidin-5-ol has a molecular weight of 407.45 g/mol, XLogP of 3.34, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[1-(4-fluorophenyl)pyrazol-4-yl]-6H-pyrrolo[3,4-d]pyrimidin-5-ol is sourced from PubChem (CID 137030825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).