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

C21H22FN7O — CID 137045070

IUPAC2-[(2-aminocyclohexyl)amino]-4-[1-(4-fluorophenyl)pyrazol-4-yl]-6H-pyrrolo[3,4-d]pyrimidin-5-ol
SMILESNC1CCCCC1Nc1nc(-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)
InChIKeyVCRYAQHPNFBXLP-UHFFFAOYSA-N
MW407.45 g/mol
LogP3.34
Rot. Bonds4

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

2-[(2-aminocyclohexyl)amino]-4-[1-(4-fluorophenyl)pyrazol-4-yl]-6H-pyrrolo[3,4-d]pyrimidin-5-ol (PubChem CID 137045070) has the molecular formula C21H22FN7O and a molecular weight of 407.45 g/mol. Its IUPAC name is 2-[(2-aminocyclohexyl)amino]-4-[1-(4-fluorophenyl)pyrazol-4-yl]-6H-pyrrolo[3,4-d]pyrimidin-5-ol.

Molecular Properties

Compound Name2-[(2-aminocyclohexyl)amino]-4-[1-(4-fluorophenyl)pyrazol-4-yl]-6H-pyrrolo[3,4-d]pyrimidin-5-ol
PubChem CID137045070
Molecular FormulaC21H22FN7O
Molecular Weight407.45 g/mol
Exact Mass407.19
IUPAC Name2-[(2-aminocyclohexyl)amino]-4-[1-(4-fluorophenyl)pyrazol-4-yl]-6H-pyrrolo[3,4-d]pyrimidin-5-ol
SMILESNC1CCCCC1Nc1nc(-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)
InChIKeyVCRYAQHPNFBXLP-UHFFFAOYSA-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

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Related Compounds

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3-[[4-(1-Ethylindazol-3-yl)pyrimidin-2-yl]amino]phenol
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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
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Frequently Asked Questions

What is the IUPAC name of 2-[(2-aminocyclohexyl)amino]-4-[1-(4-fluorophenyl)pyrazol-4-yl]-6H-pyrrolo[3,4-d]pyrimidin-5-ol?
The IUPAC name of 2-[(2-aminocyclohexyl)amino]-4-[1-(4-fluorophenyl)pyrazol-4-yl]-6H-pyrrolo[3,4-d]pyrimidin-5-ol (CID 137045070) is 2-[(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-[(2-aminocyclohexyl)amino]-4-[1-(4-fluorophenyl)pyrazol-4-yl]-6H-pyrrolo[3,4-d]pyrimidin-5-ol?
The canonical SMILES for 2-[(2-aminocyclohexyl)amino]-4-[1-(4-fluorophenyl)pyrazol-4-yl]-6H-pyrrolo[3,4-d]pyrimidin-5-ol is NC1CCCCC1Nc1nc(-c2cnn(-c3ccc(F)cc3)c2)c2c(O)[nH]cc2n1.
What is the InChIKey of 2-[(2-aminocyclohexyl)amino]-4-[1-(4-fluorophenyl)pyrazol-4-yl]-6H-pyrrolo[3,4-d]pyrimidin-5-ol?
The InChIKey is VCRYAQHPNFBXLP-UHFFFAOYSA-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).
What are the key properties of 2-[(2-aminocyclohexyl)amino]-4-[1-(4-fluorophenyl)pyrazol-4-yl]-6H-pyrrolo[3,4-d]pyrimidin-5-ol?
2-[(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-[(2-aminocyclohexyl)amino]-4-[1-(4-fluorophenyl)pyrazol-4-yl]-6H-pyrrolo[3,4-d]pyrimidin-5-ol is sourced from PubChem (CID 137045070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).