6-(4-amino-2-fluorophenyl)-5-[3-fluoro-4-(thiolan-1-ylideneamino)phenyl]-7-(trideuteriomethyl)pyrrolo[2,3-d]pyrimidin-4-amine

C23H22F2N6S — CID 177249277

IUPAC6-(4-amino-2-fluorophenyl)-5-[3-fluoro-4-(thiolan-1-ylideneamino)phenyl]-7-(trideuteriomethyl)pyrrolo[2,3-d]pyrimidin-4-amine
SMILES[2H]C([2H])([2H])n1c(-c2ccc(N)cc2F)c(-c2ccc(N=S3CCCC3)c(F)c2)c2c(N)ncnc21
InChIInChI=1S/C23H22F2N6S/c1-31-21(15-6-5-14(26)11-16(15)24)19(20-22(27)28-12-29-23(20)31)13-4-7-18(17(25)10-13)30-32-8-2-3-9-32/h4-7,10-12H,2-3,8-9,26H2,1H3,(H2,27,28,29)/i1D3
InChIKeySKYCMEFRNUBBLI-FIBGUPNXSA-N
MW455.55 g/mol
LogP4.97
Rot. Bonds4

About 6-(4-amino-2-fluorophenyl)-5-[3-fluoro-4-(thiolan-1-ylideneamino)phenyl]-7-(trideuteriomethyl)pyrrolo[2,3-d]pyrimidin-4-amine

6-(4-amino-2-fluorophenyl)-5-[3-fluoro-4-(thiolan-1-ylideneamino)phenyl]-7-(trideuteriomethyl)pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 177249277) has the molecular formula C23H22F2N6S and a molecular weight of 455.55 g/mol. Its IUPAC name is 6-(4-amino-2-fluorophenyl)-5-[3-fluoro-4-(thiolan-1-ylideneamino)phenyl]-7-(trideuteriomethyl)pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name6-(4-amino-2-fluorophenyl)-5-[3-fluoro-4-(thiolan-1-ylideneamino)phenyl]-7-(trideuteriomethyl)pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID177249277
Molecular FormulaC23H22F2N6S
Molecular Weight455.55 g/mol
Exact Mass455.18
IUPAC Name6-(4-amino-2-fluorophenyl)-5-[3-fluoro-4-(thiolan-1-ylideneamino)phenyl]-7-(trideuteriomethyl)pyrrolo[2,3-d]pyrimidin-4-amine
SMILES[2H]C([2H])([2H])n1c(-c2ccc(N)cc2F)c(-c2ccc(N=S3CCCC3)c(F)c2)c2c(N)ncnc21
InChIInChI=1S/C23H22F2N6S/c1-31-21(15-6-5-14(26)11-16(15)24)19(20-22(27)28-12-29-23(20)31)13-4-7-18(17(25)10-13)30-32-8-2-3-9-32/h4-7,10-12H,2-3,8-9,26H2,1H3,(H2,27,28,29)/i1D3
InChIKeySKYCMEFRNUBBLI-FIBGUPNXSA-N
XLogP4.97
TPSA95.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.55
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[4-amino-5-[3-fluoro-4-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]phenyl]-7-(trideuteriomethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3-fluorophenyl]-2-methylprop-2-enamide
CID 176888506
N-[4-[4-amino-5-[3-chloro-4-[(1-oxothiolan-1-ylidene)amino]phenyl]-7-(trideuteriomethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3-fluorophenyl]-2-methylprop-2-enamide
CID 176888484
N-[[4-[4-amino-5-[3-fluoro-4-[(1-oxothian-1-ylidene)amino]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3-methoxyphenyl]methyl]prop-2-enamide
CID 170710909
N-[4-[4-amino-5-[3-chloro-4-[(1-oxothietan-1-ylidene)amino]phenyl]-7-(trideuteriomethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3-chlorophenyl]-2-methylprop-2-enamide
CID 176888473
N-[4-[4-amino-5-[3-fluoro-4-[(1-oxothian-1-ylidene)amino]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3-methoxyphenyl]-2-methylprop-2-enamide
CID 176888574
3-(4-amino-2-fluorophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 139559153
N-[4-[4-amino-5-[3-fluoro-4-[(1-oxothiolan-1-ylidene)amino]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-fluoroprop-2-enamide
CID 170710939
N-[[4-[4-amino-5-[4-[(cyclopentyl-methyl-oxo-λ6-sulfanylidene)amino]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3-fluorophenyl]methyl]prop-2-enamide
CID 170710915
1-[4-amino-6-bromo-5-[4-(thiolan-1-ylideneamino)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylpropan-2-ol
CID 177249276
N-[4-[4-amino-5-[4-[(2S)-2-cyanopyrrolidine-1-carbonyl]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3-fluorophenyl]-2-methylprop-2-enamide
CID 155310698
6-(cyclohexen-1-yl)-5-(5-fluoro-3-pyridinyl)-7-methylpyrrolo[2,3-d]pyrimidin-4-amine
CID 169213196
5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-6-[2-methoxy-4-(methylamino)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine
CID 155723035

Frequently Asked Questions

What is the IUPAC name of 6-(4-amino-2-fluorophenyl)-5-[3-fluoro-4-(thiolan-1-ylideneamino)phenyl]-7-(trideuteriomethyl)pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 6-(4-amino-2-fluorophenyl)-5-[3-fluoro-4-(thiolan-1-ylideneamino)phenyl]-7-(trideuteriomethyl)pyrrolo[2,3-d]pyrimidin-4-amine (CID 177249277) is 6-(4-amino-2-fluorophenyl)-5-[3-fluoro-4-(thiolan-1-ylideneamino)phenyl]-7-(trideuteriomethyl)pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 6-(4-amino-2-fluorophenyl)-5-[3-fluoro-4-(thiolan-1-ylideneamino)phenyl]-7-(trideuteriomethyl)pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 6-(4-amino-2-fluorophenyl)-5-[3-fluoro-4-(thiolan-1-ylideneamino)phenyl]-7-(trideuteriomethyl)pyrrolo[2,3-d]pyrimidin-4-amine is [2H]C([2H])([2H])n1c(-c2ccc(N)cc2F)c(-c2ccc(N=S3CCCC3)c(F)c2)c2c(N)ncnc21.
What is the InChIKey of 6-(4-amino-2-fluorophenyl)-5-[3-fluoro-4-(thiolan-1-ylideneamino)phenyl]-7-(trideuteriomethyl)pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is SKYCMEFRNUBBLI-FIBGUPNXSA-N. The full InChI is InChI=1S/C23H22F2N6S/c1-31-21(15-6-5-14(26)11-16(15)24)19(20-22(27)28-12-29-23(20)31)13-4-7-18(17(25)10-13)30-32-8-2-3-9-32/h4-7,10-12H,2-3,8-9,26H2,1H3,(H2,27,28,29)/i1D3.
What are the key properties of 6-(4-amino-2-fluorophenyl)-5-[3-fluoro-4-(thiolan-1-ylideneamino)phenyl]-7-(trideuteriomethyl)pyrrolo[2,3-d]pyrimidin-4-amine?
6-(4-amino-2-fluorophenyl)-5-[3-fluoro-4-(thiolan-1-ylideneamino)phenyl]-7-(trideuteriomethyl)pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 455.55 g/mol, XLogP of 4.97, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-amino-2-fluorophenyl)-5-[3-fluoro-4-(thiolan-1-ylideneamino)phenyl]-7-(trideuteriomethyl)pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 177249277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).