N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-4-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine

C23H22F2N6 — CID 46871327

IUPACN-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-4-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCN1CCN(c2ccc(Nc3nc(-c4ccc(F)cc4)c4cc[nH]c4n3)cc2F)CC1
InChIInChI=1S/C23H22F2N6/c1-30-10-12-31(13-11-30)20-7-6-17(14-19(20)25)27-23-28-21(15-2-4-16(24)5-3-15)18-8-9-26-22(18)29-23/h2-9,14H,10-13H2,1H3,(H2,26,27,28,29)
InChIKeyZJAYJCZVDPVTOZ-UHFFFAOYSA-N
MW420.47 g/mol
LogP4.40
Rot. Bonds4

About N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-4-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine

N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-4-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 46871327) has the molecular formula C23H22F2N6 and a molecular weight of 420.47 g/mol. Its IUPAC name is N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-4-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-4-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
PubChem CID46871327
Molecular FormulaC23H22F2N6
Molecular Weight420.47 g/mol
Exact Mass420.19
IUPAC NameN-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-4-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCN1CCN(c2ccc(Nc3nc(-c4ccc(F)cc4)c4cc[nH]c4n3)cc2F)CC1
InChIInChI=1S/C23H22F2N6/c1-30-10-12-31(13-11-30)20-7-6-17(14-19(20)25)27-23-28-21(15-2-4-16(24)5-3-15)18-8-9-26-22(18)29-23/h2-9,14H,10-13H2,1H3,(H2,26,27,28,29)
InChIKeyZJAYJCZVDPVTOZ-UHFFFAOYSA-N
XLogP4.40
TPSA60.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

[3-methyl-5-[2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]thiophen-2-yl]methanol
CID 68860717
N-[4-(4-methylpiperazin-1-yl)phenyl]-4-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 25262454
5-fluoro-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-4-(5-methyl-1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine
CID 165158049
3-methyl-5-[2-[3-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]thiophene-2-carbonitrile
CID 25261537
N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-4-ium-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]-3-[4-[2-fluoro-4-[[4-[3-(prop-2-enoylamino)phenoxy]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-1-methylpiperazin-1-ium-1-yl]propanamide;bis(N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide);hydron;methane
CID 157291635
5-fluoro-N-[3-fluoro-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine
CID 155546039
3-[3-fluoro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-6-(1H-indol-4-yl)-5-(oxan-4-ylamino)pyrazine-2-carboxamide
CID 168769316
(Z)-but-2-enedioate;(Z)-but-2-enedioic acid;N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-4-ium-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]-3-[4-[2-fluoro-4-[[4-[3-(prop-2-enoylamino)phenoxy]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-1-methylpiperazin-1-ium-1-yl]propanamide;bis(N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide);methane
CID 157291634
2-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]acetonitrile
CID 25007119
N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 66711917
9-(3-aminophenyl)-2-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]purine-2,6-diamine
CID 118420828
4-[[5-fluoro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-hydroxybenzamide
CID 163214027

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-4-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The IUPAC name of N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-4-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine (CID 46871327) is N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-4-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-4-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The canonical SMILES for N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-4-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine is CN1CCN(c2ccc(Nc3nc(-c4ccc(F)cc4)c4cc[nH]c4n3)cc2F)CC1.
What is the InChIKey of N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-4-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The InChIKey is ZJAYJCZVDPVTOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N6/c1-30-10-12-31(13-11-30)20-7-6-17(14-19(20)25)27-23-28-21(15-2-4-16(24)5-3-15)18-8-9-26-22(18)29-23/h2-9,14H,10-13H2,1H3,(H2,26,27,28,29).
What are the key properties of N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-4-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-4-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 420.47 g/mol, XLogP of 4.40, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-4-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 46871327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).