4-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]piperidin-1-yl]methyl]-3-fluoro-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide

C34H40FN9O3 — CID 154988975

IUPAC4-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]piperidin-1-yl]methyl]-3-fluoro-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide
SMILESCN(C)C/C=C/C(=O)NC1CCCN(Cc2ccnc(C(=O)Nc3ccc(-c4cc5c(N6CCOCC6)ncnc5[nH]4)cc3)c2F)C1
InChIInChI=1S/C34H40FN9O3/c1-42(2)13-4-6-29(45)39-26-5-3-14-43(21-26)20-24-11-12-36-31(30(24)35)34(46)40-25-9-7-23(8-10-25)28-19-27-32(41-28)37-22-38-33(27)44-15-17-47-18-16-44/h4,6-12,19,22,26H,3,5,13-18,20-21H2,1-2H3,(H,39,45)(H,40,46)(H,37,38,41)/b6-4+
InChIKeyGABGKQLAZGSPJS-GQCTYLIASA-N
MW641.75 g/mol
LogP3.45
Rot. Bonds10

About 4-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]piperidin-1-yl]methyl]-3-fluoro-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide

4-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]piperidin-1-yl]methyl]-3-fluoro-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide (PubChem CID 154988975) has the molecular formula C34H40FN9O3 and a molecular weight of 641.75 g/mol. Its IUPAC name is 4-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]piperidin-1-yl]methyl]-3-fluoro-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]piperidin-1-yl]methyl]-3-fluoro-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide
PubChem CID154988975
Molecular FormulaC34H40FN9O3
Molecular Weight641.75 g/mol
Exact Mass641.32
IUPAC Name4-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]piperidin-1-yl]methyl]-3-fluoro-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide
SMILESCN(C)C/C=C/C(=O)NC1CCCN(Cc2ccnc(C(=O)Nc3ccc(-c4cc5c(N6CCOCC6)ncnc5[nH]4)cc3)c2F)C1
InChIInChI=1S/C34H40FN9O3/c1-42(2)13-4-6-29(45)39-26-5-3-14-43(21-26)20-24-11-12-36-31(30(24)35)34(46)40-25-9-7-23(8-10-25)28-19-27-32(41-28)37-22-38-33(27)44-15-17-47-18-16-44/h4,6-12,19,22,26H,3,5,13-18,20-21H2,1-2H3,(H,39,45)(H,40,46)(H,37,38,41)/b6-4+
InChIKeyGABGKQLAZGSPJS-GQCTYLIASA-N
XLogP3.45
TPSA131.61 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.75
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]piperidin-1-yl]methyl]-3-fluoro-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]piperidin-1-yl]methyl]-3-fluoro-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide?
The IUPAC name of 4-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]piperidin-1-yl]methyl]-3-fluoro-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide (CID 154988975) is 4-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]piperidin-1-yl]methyl]-3-fluoro-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide.
What is the SMILES notation for 4-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]piperidin-1-yl]methyl]-3-fluoro-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide?
The canonical SMILES for 4-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]piperidin-1-yl]methyl]-3-fluoro-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide is CN(C)C/C=C/C(=O)NC1CCCN(Cc2ccnc(C(=O)Nc3ccc(-c4cc5c(N6CCOCC6)ncnc5[nH]4)cc3)c2F)C1.
What is the InChIKey of 4-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]piperidin-1-yl]methyl]-3-fluoro-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide?
The InChIKey is GABGKQLAZGSPJS-GQCTYLIASA-N. The full InChI is InChI=1S/C34H40FN9O3/c1-42(2)13-4-6-29(45)39-26-5-3-14-43(21-26)20-24-11-12-36-31(30(24)35)34(46)40-25-9-7-23(8-10-25)28-19-27-32(41-28)37-22-38-33(27)44-15-17-47-18-16-44/h4,6-12,19,22,26H,3,5,13-18,20-21H2,1-2H3,(H,39,45)(H,40,46)(H,37,38,41)/b6-4+.
What are the key properties of 4-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]piperidin-1-yl]methyl]-3-fluoro-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide?
4-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]piperidin-1-yl]methyl]-3-fluoro-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide has a molecular weight of 641.75 g/mol, XLogP of 3.45, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]piperidin-1-yl]methyl]-3-fluoro-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide is sourced from PubChem (CID 154988975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).