N-methyl-2-[3-[3-(methylamino)propoxy]phenyl]-N-(oxan-4-yl)-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine

C26H31N7O2 — CID 144708078

IUPACN-methyl-2-[3-[3-(methylamino)propoxy]phenyl]-N-(oxan-4-yl)-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine
SMILESCNCCCOc1cccc(-c2nc(-c3c[nH]c4ncncc34)cc(N(C)C3CCOCC3)n2)c1
InChIInChI=1S/C26H31N7O2/c1-27-9-4-10-35-20-6-3-5-18(13-20)25-31-23(21-16-29-26-22(21)15-28-17-30-26)14-24(32-25)33(2)19-7-11-34-12-8-19/h3,5-6,13-17,19,27H,4,7-12H2,1-2H3,(H,28,29,30)
InChIKeyAIMGWCABHWQFOH-UHFFFAOYSA-N
MW473.58 g/mol
LogP3.69
Rot. Bonds9

About N-methyl-2-[3-[3-(methylamino)propoxy]phenyl]-N-(oxan-4-yl)-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine

N-methyl-2-[3-[3-(methylamino)propoxy]phenyl]-N-(oxan-4-yl)-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine (PubChem CID 144708078) has the molecular formula C26H31N7O2 and a molecular weight of 473.58 g/mol. Its IUPAC name is N-methyl-2-[3-[3-(methylamino)propoxy]phenyl]-N-(oxan-4-yl)-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-methyl-2-[3-[3-(methylamino)propoxy]phenyl]-N-(oxan-4-yl)-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine
PubChem CID144708078
Molecular FormulaC26H31N7O2
Molecular Weight473.58 g/mol
Exact Mass473.25
IUPAC NameN-methyl-2-[3-[3-(methylamino)propoxy]phenyl]-N-(oxan-4-yl)-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine
SMILESCNCCCOc1cccc(-c2nc(-c3c[nH]c4ncncc34)cc(N(C)C3CCOCC3)n2)c1
InChIInChI=1S/C26H31N7O2/c1-27-9-4-10-35-20-6-3-5-18(13-20)25-31-23(21-16-29-26-22(21)15-28-17-30-26)14-24(32-25)33(2)19-7-11-34-12-8-19/h3,5-6,13-17,19,27H,4,7-12H2,1-2H3,(H,28,29,30)
InChIKeyAIMGWCABHWQFOH-UHFFFAOYSA-N
XLogP3.69
TPSA101.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.58
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-methyl-2-[3-[3-(methylamino)propoxy]phenyl]-N-(oxan-4-yl)-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine with MolForge

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Related Compounds

Plx-5622
CID 52936034
Cgp-77675
CID 5311381
Gdc-0425
CID 58266779
6-Chloro-N4-[3,5-difluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-2,4-pyrimidinediamine
CID 11524200
Meriolin 3
CID 23727981
Meriolin 5
CID 23727982
N-[3-[6-[4-(4-methylpiperazin-1-yl)phenyl]-4-propan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanamide
CID 139210950
N'-(8-ethoxy-5H-pyrimido[5,4-b]indol-4-yl)-N,N-dimethylethane-1,2-diamine
CID 943137
Rwj-68354
CID 9819053
Type II inhibitor, 5
CID 16061468
5-[(1E)-(ethoxyimino)methyl]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-amine
CID 16066844
5-(4-Phenoxyphenyl)-7-(Tetrahydro-2h-Pyran-4-Yl)-7h-Pyrrolo[2,3-D]pyrimidin-4-Amine
CID 22736361

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[3-[3-(methylamino)propoxy]phenyl]-N-(oxan-4-yl)-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine?
The IUPAC name of N-methyl-2-[3-[3-(methylamino)propoxy]phenyl]-N-(oxan-4-yl)-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine (CID 144708078) is N-methyl-2-[3-[3-(methylamino)propoxy]phenyl]-N-(oxan-4-yl)-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine.
What is the SMILES notation for N-methyl-2-[3-[3-(methylamino)propoxy]phenyl]-N-(oxan-4-yl)-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine?
The canonical SMILES for N-methyl-2-[3-[3-(methylamino)propoxy]phenyl]-N-(oxan-4-yl)-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine is CNCCCOc1cccc(-c2nc(-c3c[nH]c4ncncc34)cc(N(C)C3CCOCC3)n2)c1.
What is the InChIKey of N-methyl-2-[3-[3-(methylamino)propoxy]phenyl]-N-(oxan-4-yl)-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine?
The InChIKey is AIMGWCABHWQFOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O2/c1-27-9-4-10-35-20-6-3-5-18(13-20)25-31-23(21-16-29-26-22(21)15-28-17-30-26)14-24(32-25)33(2)19-7-11-34-12-8-19/h3,5-6,13-17,19,27H,4,7-12H2,1-2H3,(H,28,29,30).
What are the key properties of N-methyl-2-[3-[3-(methylamino)propoxy]phenyl]-N-(oxan-4-yl)-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine?
N-methyl-2-[3-[3-(methylamino)propoxy]phenyl]-N-(oxan-4-yl)-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine has a molecular weight of 473.58 g/mol, XLogP of 3.69, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[3-[3-(methylamino)propoxy]phenyl]-N-(oxan-4-yl)-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine is sourced from PubChem (CID 144708078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).