7-(4-amino-3,5-difluorophenyl)-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrrolo[2,3-d]pyrimidin-2-amine

C22H22F2N8 — CID 89160292

IUPAC7-(4-amino-3,5-difluorophenyl)-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCN1CCN(c2ccc(Nc3ncc4ccn(-c5cc(F)c(N)c(F)c5)c4n3)cn2)CC1
InChIInChI=1S/C22H22F2N8/c1-30-6-8-31(9-7-30)19-3-2-15(13-26-19)28-22-27-12-14-4-5-32(21(14)29-22)16-10-17(23)20(25)18(24)11-16/h2-5,10-13H,6-9,25H2,1H3,(H,27,28,29)
InChIKeyKTCVHTXSBTYFAE-UHFFFAOYSA-N
MW436.47 g/mol
LogP3.17
Rot. Bonds4

About 7-(4-amino-3,5-difluorophenyl)-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrrolo[2,3-d]pyrimidin-2-amine

7-(4-amino-3,5-difluorophenyl)-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 89160292) has the molecular formula C22H22F2N8 and a molecular weight of 436.47 g/mol. Its IUPAC name is 7-(4-amino-3,5-difluorophenyl)-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound Name7-(4-amino-3,5-difluorophenyl)-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrrolo[2,3-d]pyrimidin-2-amine
PubChem CID89160292
Molecular FormulaC22H22F2N8
Molecular Weight436.47 g/mol
Exact Mass436.19
IUPAC Name7-(4-amino-3,5-difluorophenyl)-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCN1CCN(c2ccc(Nc3ncc4ccn(-c5cc(F)c(N)c(F)c5)c4n3)cn2)CC1
InChIInChI=1S/C22H22F2N8/c1-30-6-8-31(9-7-30)19-3-2-15(13-26-19)28-22-27-12-14-4-5-32(21(14)29-22)16-10-17(23)20(25)18(24)11-16/h2-5,10-13H,6-9,25H2,1H3,(H,27,28,29)
InChIKeyKTCVHTXSBTYFAE-UHFFFAOYSA-N
XLogP3.17
TPSA88.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.47
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

7-[4-[(2,6-dimethylmorpholin-4-yl)methyl]-3,5-difluorophenyl]-N-(6-piperazin-1-yl-3-pyridinyl)pyrrolo[2,3-d]pyrimidin-2-amine
CID 68991375
1-[3-amino-1-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3-oxopropyl]cyclobutane-1-carboxylic acid
CID 66978099
azane;4-N-(3-chloro-4-fluorophenyl)-2-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrimidine-2,4-diamine
CID 145468383
N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]prop-2-enamide
CID 122475454
N-[3-(4-methylpiperazin-1-yl)phenyl]-7-(3-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine
CID 23646635
N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propane-2-sulfonamide
CID 153465858
4-N-(3,4-dimethylphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(3,4-dimethylphenyl)-2-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrimidine-2,4-diamine
CID 162206883
N-[5-fluoro-2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7-[4-(propan-2-ylamino)sulfanylphenyl]pyrrolo[2,3-d]pyrimidin-2-amine
CID 166090730
3-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]propanamide
CID 68758179
N-(4-fluoro-3-methylphenyl)-7-(3-fluorophenyl)pyrrolo[2,3-d]pyrimidin-2-amine
CID 141245795
7-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3,5-difluorophenyl]-N-[4-(piperazin-1-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine
CID 70985874
3-fluoro-N-[2-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide
CID 154060343

Frequently Asked Questions

What is the IUPAC name of 7-(4-amino-3,5-difluorophenyl)-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrrolo[2,3-d]pyrimidin-2-amine?
The IUPAC name of 7-(4-amino-3,5-difluorophenyl)-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrrolo[2,3-d]pyrimidin-2-amine (CID 89160292) is 7-(4-amino-3,5-difluorophenyl)-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrrolo[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for 7-(4-amino-3,5-difluorophenyl)-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrrolo[2,3-d]pyrimidin-2-amine?
The canonical SMILES for 7-(4-amino-3,5-difluorophenyl)-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrrolo[2,3-d]pyrimidin-2-amine is CN1CCN(c2ccc(Nc3ncc4ccn(-c5cc(F)c(N)c(F)c5)c4n3)cn2)CC1.
What is the InChIKey of 7-(4-amino-3,5-difluorophenyl)-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrrolo[2,3-d]pyrimidin-2-amine?
The InChIKey is KTCVHTXSBTYFAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N8/c1-30-6-8-31(9-7-30)19-3-2-15(13-26-19)28-22-27-12-14-4-5-32(21(14)29-22)16-10-17(23)20(25)18(24)11-16/h2-5,10-13H,6-9,25H2,1H3,(H,27,28,29).
What are the key properties of 7-(4-amino-3,5-difluorophenyl)-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrrolo[2,3-d]pyrimidin-2-amine?
7-(4-amino-3,5-difluorophenyl)-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 436.47 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-amino-3,5-difluorophenyl)-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 89160292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).