1-[4-amino-5-(4-amino-3-fluorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylpropan-2-ol

C16H18FN5O — CID 162365122

IUPAC1-[4-amino-5-(4-amino-3-fluorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylpropan-2-ol
SMILESCC(C)(O)Cn1cc(-c2ccc(N)c(F)c2)c2c(N)ncnc21
InChIInChI=1S/C16H18FN5O/c1-16(2,23)7-22-6-10(9-3-4-12(18)11(17)5-9)13-14(19)20-8-21-15(13)22/h3-6,8,23H,7,18H2,1-2H3,(H2,19,20,21)
InChIKeyJIBAKKYLJDYYOH-UHFFFAOYSA-N
MW315.35 g/mol
LogP2.17
Rot. Bonds3

About 1-[4-amino-5-(4-amino-3-fluorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylpropan-2-ol

1-[4-amino-5-(4-amino-3-fluorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylpropan-2-ol (PubChem CID 162365122) has the molecular formula C16H18FN5O and a molecular weight of 315.35 g/mol. Its IUPAC name is 1-[4-amino-5-(4-amino-3-fluorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[4-amino-5-(4-amino-3-fluorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylpropan-2-ol
PubChem CID162365122
Molecular FormulaC16H18FN5O
Molecular Weight315.35 g/mol
Exact Mass315.15
IUPAC Name1-[4-amino-5-(4-amino-3-fluorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylpropan-2-ol
SMILESCC(C)(O)Cn1cc(-c2ccc(N)c(F)c2)c2c(N)ncnc21
InChIInChI=1S/C16H18FN5O/c1-16(2,23)7-22-6-10(9-3-4-12(18)11(17)5-9)13-14(19)20-8-21-15(13)22/h3-6,8,23H,7,18H2,1-2H3,(H2,19,20,21)
InChIKeyJIBAKKYLJDYYOH-UHFFFAOYSA-N
XLogP2.17
TPSA102.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-(4-amino-3-fluorophenyl)-7-[4-(dipropylamino)cyclohexyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 143087740
3-(4-amino-3-fluorophenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 162386252
5-(4-amino-3-methylphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-4-amine
CID 135198115
5-(4-amino-3-methoxyphenyl)-7-[[1-(2-fluorophenyl)triazol-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 134535758
tert-butyl 2-[4-amino-5-(furan-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]acetate
CID 156877045
1-[4-(2-ethoxyethylamino)-5-(6-ethoxynaphthalen-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylpropan-2-ol
CID 166643545
3-(4-amino-3-fluorophenyl)-1-cyclopropylpyrazolo[3,4-d]pyrimidin-4-amine
CID 162386267
4-(4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)phenol
CID 152920189
1-[5-(6-cyclopropyloxynaphthalen-2-yl)-4-(propan-2-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylpropan-2-ol
CID 166643557
2-[4-amino-5-(furan-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]acetic acid
CID 156877075
tert-butyl 3-[4-amino-3-(4-amino-3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]azetidine-1-carboxylate
CID 165404158
7-(2-methylpropyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
CID 57308498

Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-5-(4-amino-3-fluorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylpropan-2-ol?
The IUPAC name of 1-[4-amino-5-(4-amino-3-fluorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylpropan-2-ol (CID 162365122) is 1-[4-amino-5-(4-amino-3-fluorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[4-amino-5-(4-amino-3-fluorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylpropan-2-ol?
The canonical SMILES for 1-[4-amino-5-(4-amino-3-fluorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylpropan-2-ol is CC(C)(O)Cn1cc(-c2ccc(N)c(F)c2)c2c(N)ncnc21.
What is the InChIKey of 1-[4-amino-5-(4-amino-3-fluorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylpropan-2-ol?
The InChIKey is JIBAKKYLJDYYOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN5O/c1-16(2,23)7-22-6-10(9-3-4-12(18)11(17)5-9)13-14(19)20-8-21-15(13)22/h3-6,8,23H,7,18H2,1-2H3,(H2,19,20,21).
What are the key properties of 1-[4-amino-5-(4-amino-3-fluorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylpropan-2-ol?
1-[4-amino-5-(4-amino-3-fluorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylpropan-2-ol has a molecular weight of 315.35 g/mol, XLogP of 2.17, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-amino-5-(4-amino-3-fluorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylpropan-2-ol is sourced from PubChem (CID 162365122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).