1-[1-[[(3R,4S)-3-[[5-(cyclobutanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1-prop-2-enoylpiperidin-4-yl]methyl]-4-[[(3R,4R)-4-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-5-yl]-3-methylbutan-1-one

C40H51N10O4+ — CID 153403484

IUPAC1-[1-[[(3R,4S)-3-[[5-(cyclobutanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1-prop-2-enoylpiperidin-4-yl]methyl]-4-[[(3R,4R)-4-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-5-yl]-3-methylbutan-1-one
SMILESC=CC(=O)N1CC[C@@H](C[n+]2cnc(N[C@H]3CN(C(=O)C=C)CC[C@H]3C)c3c(C(=O)CC(C)C)c[nH]c32)[C@@H](Nc2ncnc3[nH]cc(C(=O)C4CCC4)c23)C1
InChIInChI=1S/C40H50N10O4/c1-6-32(52)48-13-11-24(5)29(19-48)46-39-35-27(31(51)15-23(3)4)16-42-40(35)50(22-45-39)18-26-12-14-49(33(53)7-2)20-30(26)47-38-34-28(36(54)25-9-8-10-25)17-41-37(34)43-21-44-38/h6-7,16-17,21-26,29-30H,1-2,8-15,18-20H2,3-5H3,(H3,41,42,43,44,46,47,51,54)/p+1/t24-,26+,29+,30+/m1/s1
InChIKeyHWELLNGKIGQUHF-LZXDAMGWSA-O
MW735.91 g/mol
LogP4.68
Rot. Bonds13

About 1-[1-[[(3R,4S)-3-[[5-(cyclobutanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1-prop-2-enoylpiperidin-4-yl]methyl]-4-[[(3R,4R)-4-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-5-yl]-3-methylbutan-1-one

1-[1-[[(3R,4S)-3-[[5-(cyclobutanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1-prop-2-enoylpiperidin-4-yl]methyl]-4-[[(3R,4R)-4-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-5-yl]-3-methylbutan-1-one (PubChem CID 153403484) has the molecular formula C40H51N10O4+ and a molecular weight of 735.91 g/mol. Its IUPAC name is 1-[1-[[(3R,4S)-3-[[5-(cyclobutanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1-prop-2-enoylpiperidin-4-yl]methyl]-4-[[(3R,4R)-4-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-5-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[1-[[(3R,4S)-3-[[5-(cyclobutanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1-prop-2-enoylpiperidin-4-yl]methyl]-4-[[(3R,4R)-4-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-5-yl]-3-methylbutan-1-one
PubChem CID153403484
Molecular FormulaC40H51N10O4+
Molecular Weight735.91 g/mol
Exact Mass735.41
IUPAC Name1-[1-[[(3R,4S)-3-[[5-(cyclobutanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1-prop-2-enoylpiperidin-4-yl]methyl]-4-[[(3R,4R)-4-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-5-yl]-3-methylbutan-1-one
SMILESC=CC(=O)N1CC[C@@H](C[n+]2cnc(N[C@H]3CN(C(=O)C=C)CC[C@H]3C)c3c(C(=O)CC(C)C)c[nH]c32)[C@@H](Nc2ncnc3[nH]cc(C(=O)C4CCC4)c23)C1
InChIInChI=1S/C40H50N10O4/c1-6-32(52)48-13-11-24(5)29(19-48)46-39-35-27(31(51)15-23(3)4)16-42-40(35)50(22-45-39)18-26-12-14-49(33(53)7-2)20-30(26)47-38-34-28(36(54)25-9-8-10-25)17-41-37(34)43-21-44-38/h6-7,16-17,21-26,29-30H,1-2,8-15,18-20H2,3-5H3,(H3,41,42,43,44,46,47,51,54)/p+1/t24-,26+,29+,30+/m1/s1
InChIKeyHWELLNGKIGQUHF-LZXDAMGWSA-O
XLogP4.68
TPSA172.95 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500735.91
LogP ≤ 54.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-[1-[[(3R,4S)-3-[[5-(cyclobutanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1-prop-2-enoylpiperidin-4-yl]methyl]-4-[[(3R,4R)-4-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-5-yl]-3-methylbutan-1-one with MolForge

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Related Compounds

N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-(5H-pyrrolo[2,3-b]pyrazin-7-yl)acetamide
CID 90683684
5-methyl-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
CID 90683871
N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 90683894
US9617258, Example 120
CID 118116228
N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-4-carboxamide
CID 90683866
N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-1H-imidazo[4,5-b]pyridine-6-carboxamide
CID 90683945
US9617258, Example 111
CID 118133336
((2S,5R)-5-((5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)tetrahydro-2H-pyran-2-yl)(4-methylpiperazin-1-yl)methanone
CID 134283069
US12297203, Example 33
CID 146343687
US20250122202, Example 26
CID 176511555
1-[(R)-2-Methyl-4-(1-phenyl-methanoyl)-piperazin-1-yl]-2-(6-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-ethane-1,2-dione and 1-[(R)-2-methyl-4-(1-phenyl-methanoyl)-piperazin-1-yl]-2-(4-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-ethane-1,2-dione
CID 5495809
1-[3-[[5-[6-[(4,4-difluorocyclohexyl)amino]-2-fluoropyridine-3-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]ethanone
CID 67444916

Frequently Asked Questions

What is the IUPAC name of 1-[1-[[(3R,4S)-3-[[5-(cyclobutanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1-prop-2-enoylpiperidin-4-yl]methyl]-4-[[(3R,4R)-4-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-5-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[1-[[(3R,4S)-3-[[5-(cyclobutanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1-prop-2-enoylpiperidin-4-yl]methyl]-4-[[(3R,4R)-4-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-5-yl]-3-methylbutan-1-one (CID 153403484) is 1-[1-[[(3R,4S)-3-[[5-(cyclobutanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1-prop-2-enoylpiperidin-4-yl]methyl]-4-[[(3R,4R)-4-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-5-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[1-[[(3R,4S)-3-[[5-(cyclobutanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1-prop-2-enoylpiperidin-4-yl]methyl]-4-[[(3R,4R)-4-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-5-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[1-[[(3R,4S)-3-[[5-(cyclobutanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1-prop-2-enoylpiperidin-4-yl]methyl]-4-[[(3R,4R)-4-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-5-yl]-3-methylbutan-1-one is C=CC(=O)N1CC[C@@H](C[n+]2cnc(N[C@H]3CN(C(=O)C=C)CC[C@H]3C)c3c(C(=O)CC(C)C)c[nH]c32)[C@@H](Nc2ncnc3[nH]cc(C(=O)C4CCC4)c23)C1.
What is the InChIKey of 1-[1-[[(3R,4S)-3-[[5-(cyclobutanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1-prop-2-enoylpiperidin-4-yl]methyl]-4-[[(3R,4R)-4-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-5-yl]-3-methylbutan-1-one?
The InChIKey is HWELLNGKIGQUHF-LZXDAMGWSA-O. The full InChI is InChI=1S/C40H50N10O4/c1-6-32(52)48-13-11-24(5)29(19-48)46-39-35-27(31(51)15-23(3)4)16-42-40(35)50(22-45-39)18-26-12-14-49(33(53)7-2)20-30(26)47-38-34-28(36(54)25-9-8-10-25)17-41-37(34)43-21-44-38/h6-7,16-17,21-26,29-30H,1-2,8-15,18-20H2,3-5H3,(H3,41,42,43,44,46,47,51,54)/p+1/t24-,26+,29+,30+/m1/s1.
What are the key properties of 1-[1-[[(3R,4S)-3-[[5-(cyclobutanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1-prop-2-enoylpiperidin-4-yl]methyl]-4-[[(3R,4R)-4-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-5-yl]-3-methylbutan-1-one?
1-[1-[[(3R,4S)-3-[[5-(cyclobutanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1-prop-2-enoylpiperidin-4-yl]methyl]-4-[[(3R,4R)-4-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-5-yl]-3-methylbutan-1-one has a molecular weight of 735.91 g/mol, XLogP of 4.68, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[(3R,4S)-3-[[5-(cyclobutanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1-prop-2-enoylpiperidin-4-yl]methyl]-4-[[(3R,4R)-4-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-5-yl]-3-methylbutan-1-one is sourced from PubChem (CID 153403484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).