4-(4-butan-2-ylanilino)-2-(2,6-difluorophenyl)-6H-pyrrolo[3,4-d]pyrimidin-5-ol

C22H20F2N4O — CID 137028581

IUPAC4-(4-butan-2-ylanilino)-2-(2,6-difluorophenyl)-6H-pyrrolo[3,4-d]pyrimidin-5-ol
SMILESCCC(C)c1ccc(Nc2nc(-c3c(F)cccc3F)nc3c[nH]c(O)c23)cc1
InChIInChI=1S/C22H20F2N4O/c1-3-12(2)13-7-9-14(10-8-13)26-21-19-17(11-25-22(19)29)27-20(28-21)18-15(23)5-4-6-16(18)24/h4-12,25,29H,3H2,1-2H3,(H,26,27,28)
InChIKeyUPXPDKYOHAHXLI-UHFFFAOYSA-N
MW394.43 g/mol
LogP5.87
Rot. Bonds5

About 4-(4-butan-2-ylanilino)-2-(2,6-difluorophenyl)-6H-pyrrolo[3,4-d]pyrimidin-5-ol

4-(4-butan-2-ylanilino)-2-(2,6-difluorophenyl)-6H-pyrrolo[3,4-d]pyrimidin-5-ol (PubChem CID 137028581) has the molecular formula C22H20F2N4O and a molecular weight of 394.43 g/mol. Its IUPAC name is 4-(4-butan-2-ylanilino)-2-(2,6-difluorophenyl)-6H-pyrrolo[3,4-d]pyrimidin-5-ol.

Molecular Properties

Compound Name4-(4-butan-2-ylanilino)-2-(2,6-difluorophenyl)-6H-pyrrolo[3,4-d]pyrimidin-5-ol
PubChem CID137028581
Molecular FormulaC22H20F2N4O
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC Name4-(4-butan-2-ylanilino)-2-(2,6-difluorophenyl)-6H-pyrrolo[3,4-d]pyrimidin-5-ol
SMILESCCC(C)c1ccc(Nc2nc(-c3c(F)cccc3F)nc3c[nH]c(O)c23)cc1
InChIInChI=1S/C22H20F2N4O/c1-3-12(2)13-7-9-14(10-8-13)26-21-19-17(11-25-22(19)29)27-20(28-21)18-15(23)5-4-6-16(18)24/h4-12,25,29H,3H2,1-2H3,(H,26,27,28)
InChIKeyUPXPDKYOHAHXLI-UHFFFAOYSA-N
XLogP5.87
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.43
LogP ≤ 55.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2,6-difluoro-4-[4-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenol
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4-[6-[(4-Ethylphenyl)methylamino]imidazo[4,5-b]pyridin-3-yl]phenol
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3-[4-(4-fluorophenyl)-5-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-2-yl]phenol
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2-(3,4-difluorophenyl)-N-(4-propan-2-ylphenyl)-1H-imidazo[4,5-c]pyridin-4-amine
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2-{3-[(4-Methylphenyl)amino]imidazo[1,2-a]pyrimidin-2-yl}phenol
CID 16194405
4-[[2-(3-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]amino]phenol
CID 71728829
6-cyclobutyl-2-fluoro-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)phenol
CID 90310620
3-[[2-(benzylamino)-7H-purin-6-yl]amino]phenol
CID 122178652
2-(3-{[4-(Propan-2-yl)phenyl]amino}imidazo[1,2-a]pyrazin-2-yl)phenol
CID 135416443
2-[4-(benzylamino)-1H-imidazo[4,5-c]pyridin-2-yl]phenol
CID 145954445
3-[[2-[(4-phenylphenyl)methylamino]-7H-purin-6-yl]amino]phenol
CID 155533654

Frequently Asked Questions

What is the IUPAC name of 4-(4-butan-2-ylanilino)-2-(2,6-difluorophenyl)-6H-pyrrolo[3,4-d]pyrimidin-5-ol?
The IUPAC name of 4-(4-butan-2-ylanilino)-2-(2,6-difluorophenyl)-6H-pyrrolo[3,4-d]pyrimidin-5-ol (CID 137028581) is 4-(4-butan-2-ylanilino)-2-(2,6-difluorophenyl)-6H-pyrrolo[3,4-d]pyrimidin-5-ol.
What is the SMILES notation for 4-(4-butan-2-ylanilino)-2-(2,6-difluorophenyl)-6H-pyrrolo[3,4-d]pyrimidin-5-ol?
The canonical SMILES for 4-(4-butan-2-ylanilino)-2-(2,6-difluorophenyl)-6H-pyrrolo[3,4-d]pyrimidin-5-ol is CCC(C)c1ccc(Nc2nc(-c3c(F)cccc3F)nc3c[nH]c(O)c23)cc1.
What is the InChIKey of 4-(4-butan-2-ylanilino)-2-(2,6-difluorophenyl)-6H-pyrrolo[3,4-d]pyrimidin-5-ol?
The InChIKey is UPXPDKYOHAHXLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N4O/c1-3-12(2)13-7-9-14(10-8-13)26-21-19-17(11-25-22(19)29)27-20(28-21)18-15(23)5-4-6-16(18)24/h4-12,25,29H,3H2,1-2H3,(H,26,27,28).
What are the key properties of 4-(4-butan-2-ylanilino)-2-(2,6-difluorophenyl)-6H-pyrrolo[3,4-d]pyrimidin-5-ol?
4-(4-butan-2-ylanilino)-2-(2,6-difluorophenyl)-6H-pyrrolo[3,4-d]pyrimidin-5-ol has a molecular weight of 394.43 g/mol, XLogP of 5.87, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-butan-2-ylanilino)-2-(2,6-difluorophenyl)-6H-pyrrolo[3,4-d]pyrimidin-5-ol is sourced from PubChem (CID 137028581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).