2-(2,6-difluorophenyl)-4-[4-[2-hydroxy-2-(oxan-4-ylamino)ethyl]anilino]-6H-pyrrolo[3,4-d]pyrimidin-5-ol

C25H25F2N5O3 — CID 137036899

IUPAC2-(2,6-difluorophenyl)-4-[4-[2-hydroxy-2-(oxan-4-ylamino)ethyl]anilino]-6H-pyrrolo[3,4-d]pyrimidin-5-ol
SMILESOc1[nH]cc2nc(-c3c(F)cccc3F)nc(Nc3ccc(CC(O)NC4CCOCC4)cc3)c12
InChIInChI=1S/C25H25F2N5O3/c26-17-2-1-3-18(27)21(17)23-31-19-13-28-25(34)22(19)24(32-23)30-15-6-4-14(5-7-15)12-20(33)29-16-8-10-35-11-9-16/h1-7,13,16,20,28-29,33-34H,8-12H2,(H,30,31,32)
InChIKeyBLIYACYXTBBQIF-UHFFFAOYSA-N
MW481.50 g/mol
LogP3.98
Rot. Bonds7

About 2-(2,6-difluorophenyl)-4-[4-[2-hydroxy-2-(oxan-4-ylamino)ethyl]anilino]-6H-pyrrolo[3,4-d]pyrimidin-5-ol

2-(2,6-difluorophenyl)-4-[4-[2-hydroxy-2-(oxan-4-ylamino)ethyl]anilino]-6H-pyrrolo[3,4-d]pyrimidin-5-ol (PubChem CID 137036899) has the molecular formula C25H25F2N5O3 and a molecular weight of 481.50 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-4-[4-[2-hydroxy-2-(oxan-4-ylamino)ethyl]anilino]-6H-pyrrolo[3,4-d]pyrimidin-5-ol.

Molecular Properties

Compound Name2-(2,6-difluorophenyl)-4-[4-[2-hydroxy-2-(oxan-4-ylamino)ethyl]anilino]-6H-pyrrolo[3,4-d]pyrimidin-5-ol
PubChem CID137036899
Molecular FormulaC25H25F2N5O3
Molecular Weight481.50 g/mol
Exact Mass481.19
IUPAC Name2-(2,6-difluorophenyl)-4-[4-[2-hydroxy-2-(oxan-4-ylamino)ethyl]anilino]-6H-pyrrolo[3,4-d]pyrimidin-5-ol
SMILESOc1[nH]cc2nc(-c3c(F)cccc3F)nc(Nc3ccc(CC(O)NC4CCOCC4)cc3)c12
InChIInChI=1S/C25H25F2N5O3/c26-17-2-1-3-18(27)21(17)23-31-19-13-28-25(34)22(19)24(32-23)30-15-6-4-14(5-7-15)12-20(33)29-16-8-10-35-11-9-16/h1-7,13,16,20,28-29,33-34H,8-12H2,(H,30,31,32)
InChIKeyBLIYACYXTBBQIF-UHFFFAOYSA-N
XLogP3.98
TPSA115.32 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.50
LogP ≤ 53.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-{7-[1-(4-fluorobenzyl)piperidin-4-yl]-4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl}phenol
CID 42632992
3-(4-morpholino-5H-pyrrolo[3,2-d]pyrimidin-2-yl)phenol
CID 42635321
2,6-Difluoro-4-[[9-[4-(2-morpholin-4-ylethyl)phenyl]purin-2-yl]amino]phenol
CID 164611094
2,6-Difluoro-4-[[9-(4-phenylphenyl)purin-2-yl]amino]phenol
CID 164616659
4-[2-[(1R,3R)-1-(oxan-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-3-yl]-1H-imidazol-5-yl]phenol
CID 127030227
US11407757, Cpd 25
CID 152020012
US11407757, Cpd 45
CID 152297520
2-[4-(benzylamino)-1H-imidazo[4,5-c]pyridin-2-yl]phenol
CID 145954445
2-[[[3-(1H-benzimidazol-2-yl)-2-pyridinyl]amino]methyl]-5-fluorophenol
CID 171807272
US11407757, Cpd 10
CID 150561397
2-[4-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]phenol
CID 145955502
2-(Ethylamino)-6-(4-ethylphenyl)pyrrolo[3,4-d]pyrimidin-5-ol
CID 155542594

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorophenyl)-4-[4-[2-hydroxy-2-(oxan-4-ylamino)ethyl]anilino]-6H-pyrrolo[3,4-d]pyrimidin-5-ol?
The IUPAC name of 2-(2,6-difluorophenyl)-4-[4-[2-hydroxy-2-(oxan-4-ylamino)ethyl]anilino]-6H-pyrrolo[3,4-d]pyrimidin-5-ol (CID 137036899) is 2-(2,6-difluorophenyl)-4-[4-[2-hydroxy-2-(oxan-4-ylamino)ethyl]anilino]-6H-pyrrolo[3,4-d]pyrimidin-5-ol.
What is the SMILES notation for 2-(2,6-difluorophenyl)-4-[4-[2-hydroxy-2-(oxan-4-ylamino)ethyl]anilino]-6H-pyrrolo[3,4-d]pyrimidin-5-ol?
The canonical SMILES for 2-(2,6-difluorophenyl)-4-[4-[2-hydroxy-2-(oxan-4-ylamino)ethyl]anilino]-6H-pyrrolo[3,4-d]pyrimidin-5-ol is Oc1[nH]cc2nc(-c3c(F)cccc3F)nc(Nc3ccc(CC(O)NC4CCOCC4)cc3)c12.
What is the InChIKey of 2-(2,6-difluorophenyl)-4-[4-[2-hydroxy-2-(oxan-4-ylamino)ethyl]anilino]-6H-pyrrolo[3,4-d]pyrimidin-5-ol?
The InChIKey is BLIYACYXTBBQIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N5O3/c26-17-2-1-3-18(27)21(17)23-31-19-13-28-25(34)22(19)24(32-23)30-15-6-4-14(5-7-15)12-20(33)29-16-8-10-35-11-9-16/h1-7,13,16,20,28-29,33-34H,8-12H2,(H,30,31,32).
What are the key properties of 2-(2,6-difluorophenyl)-4-[4-[2-hydroxy-2-(oxan-4-ylamino)ethyl]anilino]-6H-pyrrolo[3,4-d]pyrimidin-5-ol?
2-(2,6-difluorophenyl)-4-[4-[2-hydroxy-2-(oxan-4-ylamino)ethyl]anilino]-6H-pyrrolo[3,4-d]pyrimidin-5-ol has a molecular weight of 481.50 g/mol, XLogP of 3.98, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluorophenyl)-4-[4-[2-hydroxy-2-(oxan-4-ylamino)ethyl]anilino]-6H-pyrrolo[3,4-d]pyrimidin-5-ol is sourced from PubChem (CID 137036899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).