7-[[5-fluoro-2-(methylamino)phenyl]methyl]-N-[4-[(3S)-3-methylpiperazin-1-yl]phenyl]pyrrolo[2,3-d]pyrimidin-2-amine

C25H28FN7 — CID 144806869

IUPAC7-[[5-fluoro-2-(methylamino)phenyl]methyl]-N-[4-[(3S)-3-methylpiperazin-1-yl]phenyl]pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCNc1ccc(F)cc1Cn1ccc2cnc(Nc3ccc(N4CCN[C@@H](C)C4)cc3)nc21
InChIInChI=1S/C25H28FN7/c1-17-15-32(12-10-28-17)22-6-4-21(5-7-22)30-25-29-14-18-9-11-33(24(18)31-25)16-19-13-20(26)3-8-23(19)27-2/h3-9,11,13-14,17,27-28H,10,12,15-16H2,1-2H3,(H,29,30,31)/t17-/m0/s1
InChIKeyVAXRCXNCOYAHTO-KRWDZBQOSA-N
MW445.55 g/mol
LogP4.20
Rot. Bonds6

About 7-[[5-fluoro-2-(methylamino)phenyl]methyl]-N-[4-[(3S)-3-methylpiperazin-1-yl]phenyl]pyrrolo[2,3-d]pyrimidin-2-amine

7-[[5-fluoro-2-(methylamino)phenyl]methyl]-N-[4-[(3S)-3-methylpiperazin-1-yl]phenyl]pyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 144806869) has the molecular formula C25H28FN7 and a molecular weight of 445.55 g/mol. Its IUPAC name is 7-[[5-fluoro-2-(methylamino)phenyl]methyl]-N-[4-[(3S)-3-methylpiperazin-1-yl]phenyl]pyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound Name7-[[5-fluoro-2-(methylamino)phenyl]methyl]-N-[4-[(3S)-3-methylpiperazin-1-yl]phenyl]pyrrolo[2,3-d]pyrimidin-2-amine
PubChem CID144806869
Molecular FormulaC25H28FN7
Molecular Weight445.55 g/mol
Exact Mass445.24
IUPAC Name7-[[5-fluoro-2-(methylamino)phenyl]methyl]-N-[4-[(3S)-3-methylpiperazin-1-yl]phenyl]pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCNc1ccc(F)cc1Cn1ccc2cnc(Nc3ccc(N4CCN[C@@H](C)C4)cc3)nc21
InChIInChI=1S/C25H28FN7/c1-17-15-32(12-10-28-17)22-6-4-21(5-7-22)30-25-29-14-18-9-11-33(24(18)31-25)16-19-13-20(26)3-8-23(19)27-2/h3-9,11,13-14,17,27-28H,10,12,15-16H2,1-2H3,(H,29,30,31)/t17-/m0/s1
InChIKeyVAXRCXNCOYAHTO-KRWDZBQOSA-N
XLogP4.20
TPSA70.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.55
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

7-[[5-fluoro-2-(methylamino)phenyl]methyl]-N-[4-(3-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine
CID 123341981
3-fluoro-N-methyl-N-[2-[[2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]propane-1-sulfonamide
CID 144806832
N-methyl-N-[2-[1-[2-[4-(3-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]phenyl]methanesulfonamide
CID 122438961
N-[3-[[5-isocyano-6-[4-[(3S)-3-methylpiperazin-1-yl]anilino]pyrrolo[2,3-b]pyridin-1-yl]methyl]-2-pyridinyl]-N-methylmethanesulfonamide
CID 140733094
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
6-(3-methylbutyl)-7-pentan-3-yl-N-(4-piperazin-1-ylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine
CID 161342534
N-[2-methyl-5-[2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]cyclopropanesulfonamide
CID 153465927
8-[bis(4-fluorophenyl)methyl]-2-(4-piperidin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one
CID 18375050
6-[4-[(3S)-3-methylpiperazin-1-yl]anilino]-1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 166899206
1-(2-fluoro-4-pyridinyl)-3-methylpiperazine
CID 174207451
5-bromo-2-N-[4-(4-ethylpiperazin-1-yl)phenyl]-4-N-(4-fluorophenyl)pyrimidine-2,4-diamine
CID 142899054
N-[5-chloro-6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]-7-[3,5-difluoro-4-(thiomorpholin-4-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine
CID 143843251

Frequently Asked Questions

What is the IUPAC name of 7-[[5-fluoro-2-(methylamino)phenyl]methyl]-N-[4-[(3S)-3-methylpiperazin-1-yl]phenyl]pyrrolo[2,3-d]pyrimidin-2-amine?
The IUPAC name of 7-[[5-fluoro-2-(methylamino)phenyl]methyl]-N-[4-[(3S)-3-methylpiperazin-1-yl]phenyl]pyrrolo[2,3-d]pyrimidin-2-amine (CID 144806869) is 7-[[5-fluoro-2-(methylamino)phenyl]methyl]-N-[4-[(3S)-3-methylpiperazin-1-yl]phenyl]pyrrolo[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for 7-[[5-fluoro-2-(methylamino)phenyl]methyl]-N-[4-[(3S)-3-methylpiperazin-1-yl]phenyl]pyrrolo[2,3-d]pyrimidin-2-amine?
The canonical SMILES for 7-[[5-fluoro-2-(methylamino)phenyl]methyl]-N-[4-[(3S)-3-methylpiperazin-1-yl]phenyl]pyrrolo[2,3-d]pyrimidin-2-amine is CNc1ccc(F)cc1Cn1ccc2cnc(Nc3ccc(N4CCN[C@@H](C)C4)cc3)nc21.
What is the InChIKey of 7-[[5-fluoro-2-(methylamino)phenyl]methyl]-N-[4-[(3S)-3-methylpiperazin-1-yl]phenyl]pyrrolo[2,3-d]pyrimidin-2-amine?
The InChIKey is VAXRCXNCOYAHTO-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H28FN7/c1-17-15-32(12-10-28-17)22-6-4-21(5-7-22)30-25-29-14-18-9-11-33(24(18)31-25)16-19-13-20(26)3-8-23(19)27-2/h3-9,11,13-14,17,27-28H,10,12,15-16H2,1-2H3,(H,29,30,31)/t17-/m0/s1.
What are the key properties of 7-[[5-fluoro-2-(methylamino)phenyl]methyl]-N-[4-[(3S)-3-methylpiperazin-1-yl]phenyl]pyrrolo[2,3-d]pyrimidin-2-amine?
7-[[5-fluoro-2-(methylamino)phenyl]methyl]-N-[4-[(3S)-3-methylpiperazin-1-yl]phenyl]pyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 445.55 g/mol, XLogP of 4.20, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[5-fluoro-2-(methylamino)phenyl]methyl]-N-[4-[(3S)-3-methylpiperazin-1-yl]phenyl]pyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 144806869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).