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

C38H46N9O4+ — CID 153403540

IUPAC1-[4-[[(3R,4S)-4-[[3-(cyclopropanecarbonyl)-4-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-7-ium-7-yl]methyl]-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-methylbutan-1-one
SMILESC=CC(=O)N1CC[C@@H](Nc2cc[n+](C[C@@H]3CCN(C(=O)C=C)C[C@@H]3Nc3ncnc4[nH]cc(C(=O)CC(C)C)c34)c3[nH]cc(C(=O)C4CC4)c23)C1
InChIInChI=1S/C38H45N9O4/c1-5-31(49)45-13-10-25(19-45)43-28-11-14-47(38-33(28)27(17-40-38)35(51)23-7-8-23)18-24-9-12-46(32(50)6-2)20-29(24)44-37-34-26(30(48)15-22(3)4)16-39-36(34)41-21-42-37/h5-6,11,14,16-17,21-25,29H,1-2,7-10,12-13,15,18-20H2,3-4H3,(H3,39,40,41,42,43,44,48,51)/p+1/t24-,25+,29-/m0/s1
InChIKeyABWXDWDIEMXTAZ-FVVBACEJSA-O
MW692.85 g/mol
LogP4.26
Rot. Bonds13

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

1-[4-[[(3R,4S)-4-[[3-(cyclopropanecarbonyl)-4-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-7-ium-7-yl]methyl]-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-methylbutan-1-one (PubChem CID 153403540) has the molecular formula C38H46N9O4+ and a molecular weight of 692.85 g/mol. Its IUPAC name is 1-[4-[[(3R,4S)-4-[[3-(cyclopropanecarbonyl)-4-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-7-ium-7-yl]methyl]-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[4-[[(3R,4S)-4-[[3-(cyclopropanecarbonyl)-4-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-7-ium-7-yl]methyl]-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-methylbutan-1-one
PubChem CID153403540
Molecular FormulaC38H46N9O4+
Molecular Weight692.85 g/mol
Exact Mass692.37
IUPAC Name1-[4-[[(3R,4S)-4-[[3-(cyclopropanecarbonyl)-4-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-7-ium-7-yl]methyl]-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-methylbutan-1-one
SMILESC=CC(=O)N1CC[C@@H](Nc2cc[n+](C[C@@H]3CCN(C(=O)C=C)C[C@@H]3Nc3ncnc4[nH]cc(C(=O)CC(C)C)c34)c3[nH]cc(C(=O)C4CC4)c23)C1
InChIInChI=1S/C38H45N9O4/c1-5-31(49)45-13-10-25(19-45)43-28-11-14-47(38-33(28)27(17-40-38)35(51)23-7-8-23)18-24-9-12-46(32(50)6-2)20-29(24)44-37-34-26(30(48)15-22(3)4)16-39-36(34)41-21-42-37/h5-6,11,14,16-17,21-25,29H,1-2,7-10,12-13,15,18-20H2,3-4H3,(H3,39,40,41,42,43,44,48,51)/p+1/t24-,25+,29-/m0/s1
InChIKeyABWXDWDIEMXTAZ-FVVBACEJSA-O
XLogP4.26
TPSA160.06 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500692.85
LogP ≤ 54.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

Plx8394
CID 90116675
(3S)-N-[3-[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
CID 90116353
Pyrrolo[2,3-d]pyrimidine derivative 10
CID 53378895
N-cyclopropyl-4-(2-pyridin-2-ylpyrrolidin-1-yl)-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
CID 137641136
4-{[1-(5-carbamoylpyridine-2-yl)piperidine-4-yl]amino}-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 24958852
(S)-N-(3-(isopropylcarbamoyl)phenyl)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide
CID 25187799
3-[[(cyanoamino)-[(2S)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methylidene]amino]-N-propan-2-ylbenzamide
CID 44543081
3-[[(cyanoamino)-[(2S)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methylidene]amino]-N-[2-(dimethylamino)ethyl]benzamide
CID 44543084
N-[[6-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]-2-pyridinyl]methyl]pyrazine-2-carboxamide
CID 57394933
4-[[(3R)-1-benzylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 67277266
4-[(1-acetylpiperidin-4-yl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 67278030
N-[5-(2-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-(3-cyclopropylpyrazol-1-yl)acetamide
CID 90683764

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(3R,4S)-4-[[3-(cyclopropanecarbonyl)-4-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-7-ium-7-yl]methyl]-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[4-[[(3R,4S)-4-[[3-(cyclopropanecarbonyl)-4-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-7-ium-7-yl]methyl]-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-methylbutan-1-one (CID 153403540) is 1-[4-[[(3R,4S)-4-[[3-(cyclopropanecarbonyl)-4-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-7-ium-7-yl]methyl]-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[4-[[(3R,4S)-4-[[3-(cyclopropanecarbonyl)-4-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-7-ium-7-yl]methyl]-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[4-[[(3R,4S)-4-[[3-(cyclopropanecarbonyl)-4-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-7-ium-7-yl]methyl]-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-methylbutan-1-one is C=CC(=O)N1CC[C@@H](Nc2cc[n+](C[C@@H]3CCN(C(=O)C=C)C[C@@H]3Nc3ncnc4[nH]cc(C(=O)CC(C)C)c34)c3[nH]cc(C(=O)C4CC4)c23)C1.
What is the InChIKey of 1-[4-[[(3R,4S)-4-[[3-(cyclopropanecarbonyl)-4-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-7-ium-7-yl]methyl]-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-methylbutan-1-one?
The InChIKey is ABWXDWDIEMXTAZ-FVVBACEJSA-O. The full InChI is InChI=1S/C38H45N9O4/c1-5-31(49)45-13-10-25(19-45)43-28-11-14-47(38-33(28)27(17-40-38)35(51)23-7-8-23)18-24-9-12-46(32(50)6-2)20-29(24)44-37-34-26(30(48)15-22(3)4)16-39-36(34)41-21-42-37/h5-6,11,14,16-17,21-25,29H,1-2,7-10,12-13,15,18-20H2,3-4H3,(H3,39,40,41,42,43,44,48,51)/p+1/t24-,25+,29-/m0/s1.
What are the key properties of 1-[4-[[(3R,4S)-4-[[3-(cyclopropanecarbonyl)-4-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-7-ium-7-yl]methyl]-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-methylbutan-1-one?
1-[4-[[(3R,4S)-4-[[3-(cyclopropanecarbonyl)-4-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-7-ium-7-yl]methyl]-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-methylbutan-1-one has a molecular weight of 692.85 g/mol, XLogP of 4.26, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(3R,4S)-4-[[3-(cyclopropanecarbonyl)-4-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-7-ium-7-yl]methyl]-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-methylbutan-1-one is sourced from PubChem (CID 153403540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).