N'-but-1-en-2-yl-N-[[4-(3-methoxy-4-methyl-5-propan-2-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]-N,N'-dimethylpropane-1,3-diamine

C27H40N6O — CID 143753484

IUPACN'-but-1-en-2-yl-N-[[4-(3-methoxy-4-methyl-5-propan-2-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]-N,N'-dimethylpropane-1,3-diamine
SMILESC=C(CC)N(C)CCCN(C)Cc1c[nH]c2ncnc(Nc3cc(OC)c(C)c(C(C)C)c3)c12
InChIInChI=1S/C27H40N6O/c1-9-19(4)33(7)12-10-11-32(6)16-21-15-28-26-25(21)27(30-17-29-26)31-22-13-23(18(2)3)20(5)24(14-22)34-8/h13-15,17-18H,4,9-12,16H2,1-3,5-8H3,(H2,28,29,30,31)
InChIKeyJFGYXEMPWKSWNE-UHFFFAOYSA-N
MW464.66 g/mol
LogP5.82
Rot. Bonds12

About N'-but-1-en-2-yl-N-[[4-(3-methoxy-4-methyl-5-propan-2-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]-N,N'-dimethylpropane-1,3-diamine

N'-but-1-en-2-yl-N-[[4-(3-methoxy-4-methyl-5-propan-2-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]-N,N'-dimethylpropane-1,3-diamine (PubChem CID 143753484) has the molecular formula C27H40N6O and a molecular weight of 464.66 g/mol. Its IUPAC name is N'-but-1-en-2-yl-N-[[4-(3-methoxy-4-methyl-5-propan-2-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]-N,N'-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-but-1-en-2-yl-N-[[4-(3-methoxy-4-methyl-5-propan-2-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]-N,N'-dimethylpropane-1,3-diamine
PubChem CID143753484
Molecular FormulaC27H40N6O
Molecular Weight464.66 g/mol
Exact Mass464.33
IUPAC NameN'-but-1-en-2-yl-N-[[4-(3-methoxy-4-methyl-5-propan-2-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]-N,N'-dimethylpropane-1,3-diamine
SMILESC=C(CC)N(C)CCCN(C)Cc1c[nH]c2ncnc(Nc3cc(OC)c(C)c(C(C)C)c3)c12
InChIInChI=1S/C27H40N6O/c1-9-19(4)33(7)12-10-11-32(6)16-21-15-28-26-25(21)27(30-17-29-26)31-22-13-23(18(2)3)20(5)24(14-22)34-8/h13-15,17-18H,4,9-12,16H2,1-3,5-8H3,(H2,28,29,30,31)
InChIKeyJFGYXEMPWKSWNE-UHFFFAOYSA-N
XLogP5.82
TPSA69.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.66
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N'-but-1-en-2-yl-N-[[4-(3-methoxy-4-methyl-5-propan-2-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]-N,N'-dimethylpropane-1,3-diamine with MolForge

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Related Compounds

N'-but-1-en-2-yl-N-[[4-(3-methoxy-4-methyl-5-propan-2-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]-N,N'-dimethylpropane-1,3-diamine;ethane;methoxyethane
CID 143753483
3-[2,4-dimethoxy-5-[[5-[[methyl-[3-(methylamino)propyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenoxy]prop-1-en-2-ol
CID 118548414
ethyl 2-[2-chloro-5-[[5-[[methyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenoxy]acetate
CID 59442418
tert-butyl 2-[2,4-dimethoxy-5-[[5-[[methyl-[3-(methylamino)propyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenoxy]acetate
CID 59442249
tert-butyl 2-[2,4-dimethoxy-5-[[5-[[methyl-[3-(methylamino)propyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenoxy]acetate;methane
CID 157346410
tert-butyl N-[3-[4-[3-(hydroxymethyl)-4-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]propyl]-N-methylcarbamate
CID 118548411
tert-butyl 2-hydroxyacetate;N'-[[4-(2,4-dimethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]-N,N'-dimethylpropane-1,3-diamine
CID 143753459
tert-butyl 2-[2-(cyclohexylcarbamoylamino)-5-[[5-[[methyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenoxy]acetate
CID 59442322
3-[3-[[5-[[methyl-[2-[methyl-[2-(methylamino)acetyl]amino]ethyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]propanoic acid
CID 59442390
3-[3-[[5-[[methyl-[2-[methyl-[2-(methylamino)acetyl]amino]ethyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]propanoic acid;trihydrochloride
CID 158091711
2-[5-[[5-[[methyl-[3-(methylamino)propyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-[2-[methyl(1,3-thiazol-2-yl)amino]ethoxy]phenoxy]acetic acid
CID 59442321
ethyl 2-[2-(2-ethoxyethoxy)-5-[(5-formyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3-methoxyphenoxy]acetate
CID 59442198

Frequently Asked Questions

What is the IUPAC name of N'-but-1-en-2-yl-N-[[4-(3-methoxy-4-methyl-5-propan-2-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]-N,N'-dimethylpropane-1,3-diamine?
The IUPAC name of N'-but-1-en-2-yl-N-[[4-(3-methoxy-4-methyl-5-propan-2-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]-N,N'-dimethylpropane-1,3-diamine (CID 143753484) is N'-but-1-en-2-yl-N-[[4-(3-methoxy-4-methyl-5-propan-2-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]-N,N'-dimethylpropane-1,3-diamine.
What is the SMILES notation for N'-but-1-en-2-yl-N-[[4-(3-methoxy-4-methyl-5-propan-2-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]-N,N'-dimethylpropane-1,3-diamine?
The canonical SMILES for N'-but-1-en-2-yl-N-[[4-(3-methoxy-4-methyl-5-propan-2-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]-N,N'-dimethylpropane-1,3-diamine is C=C(CC)N(C)CCCN(C)Cc1c[nH]c2ncnc(Nc3cc(OC)c(C)c(C(C)C)c3)c12.
What is the InChIKey of N'-but-1-en-2-yl-N-[[4-(3-methoxy-4-methyl-5-propan-2-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]-N,N'-dimethylpropane-1,3-diamine?
The InChIKey is JFGYXEMPWKSWNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N6O/c1-9-19(4)33(7)12-10-11-32(6)16-21-15-28-26-25(21)27(30-17-29-26)31-22-13-23(18(2)3)20(5)24(14-22)34-8/h13-15,17-18H,4,9-12,16H2,1-3,5-8H3,(H2,28,29,30,31).
What are the key properties of N'-but-1-en-2-yl-N-[[4-(3-methoxy-4-methyl-5-propan-2-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]-N,N'-dimethylpropane-1,3-diamine?
N'-but-1-en-2-yl-N-[[4-(3-methoxy-4-methyl-5-propan-2-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]-N,N'-dimethylpropane-1,3-diamine has a molecular weight of 464.66 g/mol, XLogP of 5.82, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-but-1-en-2-yl-N-[[4-(3-methoxy-4-methyl-5-propan-2-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]-N,N'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 143753484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).