(E)-4-(dimethylamino)-N-[1-[[3-fluoro-2-[2-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]acetyl]-4-pyridinyl]methyl]piperidin-3-yl]but-2-enamide

C35H41FN8O3 — CID 160995319

IUPAC(E)-4-(dimethylamino)-N-[1-[[3-fluoro-2-[2-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]acetyl]-4-pyridinyl]methyl]piperidin-3-yl]but-2-enamide
SMILESCN(C)C/C=C/C(=O)NC1CCCN(Cc2ccnc(C(=O)Cc3ccc(-c4cc5c(N6CCOCC6)ncnc5[nH]4)cc3)c2F)C1
InChIInChI=1S/C35H41FN8O3/c1-42(2)13-4-6-31(46)40-27-5-3-14-43(22-27)21-26-11-12-37-33(32(26)36)30(45)19-24-7-9-25(10-8-24)29-20-28-34(41-29)38-23-39-35(28)44-15-17-47-18-16-44/h4,6-12,20,23,27H,3,5,13-19,21-22H2,1-2H3,(H,40,46)(H,38,39,41)/b6-4+
InChIKeyTVEAEZIWEGPBTL-GQCTYLIASA-N
MW640.76 g/mol
LogP3.62
Rot. Bonds11

About (E)-4-(dimethylamino)-N-[1-[[3-fluoro-2-[2-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]acetyl]-4-pyridinyl]methyl]piperidin-3-yl]but-2-enamide

(E)-4-(dimethylamino)-N-[1-[[3-fluoro-2-[2-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]acetyl]-4-pyridinyl]methyl]piperidin-3-yl]but-2-enamide (PubChem CID 160995319) has the molecular formula C35H41FN8O3 and a molecular weight of 640.76 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-N-[1-[[3-fluoro-2-[2-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]acetyl]-4-pyridinyl]methyl]piperidin-3-yl]but-2-enamide.

Molecular Properties

Compound Name(E)-4-(dimethylamino)-N-[1-[[3-fluoro-2-[2-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]acetyl]-4-pyridinyl]methyl]piperidin-3-yl]but-2-enamide
PubChem CID160995319
Molecular FormulaC35H41FN8O3
Molecular Weight640.76 g/mol
Exact Mass640.33
IUPAC Name(E)-4-(dimethylamino)-N-[1-[[3-fluoro-2-[2-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]acetyl]-4-pyridinyl]methyl]piperidin-3-yl]but-2-enamide
SMILESCN(C)C/C=C/C(=O)NC1CCCN(Cc2ccnc(C(=O)Cc3ccc(-c4cc5c(N6CCOCC6)ncnc5[nH]4)cc3)c2F)C1
InChIInChI=1S/C35H41FN8O3/c1-42(2)13-4-6-31(46)40-27-5-3-14-43(22-27)21-26-11-12-37-33(32(26)36)30(45)19-24-7-9-25(10-8-24)29-20-28-34(41-29)38-23-39-35(28)44-15-17-47-18-16-44/h4,6-12,20,23,27H,3,5,13-19,21-22H2,1-2H3,(H,40,46)(H,38,39,41)/b6-4+
InChIKeyTVEAEZIWEGPBTL-GQCTYLIASA-N
XLogP3.62
TPSA119.58 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.76
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Related Compounds

Trilaciclib
CID 68029831
Lerociclib
CID 86269224
Trilaciclib dihydrochloride
CID 124081865
N-(2-(Dimethylamino)ethyl)-N-methyl-4-(((4-(4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)-7H-pyrrolo(2,3-d)pyrimidin-2-yl)phenyl)carbamoyl)amino)benzamide
CID 44599690
Bay-707
CID 129012086
Spiro[cyclohexane-1,9'(6'H)-pyrazino[1',2':1,5]pyrrolo[2,3-d]pyrimidin]-6'-one, 7',8'-dihydro-2'-[[5-(1-piperazinyl)-2-pyridinyl]amino]-
CID 89798202
N-[2-(Dimethylamino)ethyl]-4-({[4-(7-ethyl-4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)phenyl]carbamoyl}amino)benzamide
CID 44600010
1-[4-(7-Ethyl-4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)phenyl]-3-[4-(piperazin-1-ylcarbonyl)phenyl]urea
CID 44600166
N-[2-(Dimethylamino)ethyl]-4-[({4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]phenyl}carbamoyl)amino]benzamide
CID 44600649
4-[3-[(2R)-4-acetylmorpholin-2-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 137633174
N-ethyl-4-(2-pyridin-3-ylpyrrolidin-1-yl)-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
CID 137634895
4-(3-cyclopropylmorpholin-4-yl)-N-ethyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
CID 137638337

Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)-N-[1-[[3-fluoro-2-[2-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]acetyl]-4-pyridinyl]methyl]piperidin-3-yl]but-2-enamide?
The IUPAC name of (E)-4-(dimethylamino)-N-[1-[[3-fluoro-2-[2-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]acetyl]-4-pyridinyl]methyl]piperidin-3-yl]but-2-enamide (CID 160995319) is (E)-4-(dimethylamino)-N-[1-[[3-fluoro-2-[2-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]acetyl]-4-pyridinyl]methyl]piperidin-3-yl]but-2-enamide.
What is the SMILES notation for (E)-4-(dimethylamino)-N-[1-[[3-fluoro-2-[2-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]acetyl]-4-pyridinyl]methyl]piperidin-3-yl]but-2-enamide?
The canonical SMILES for (E)-4-(dimethylamino)-N-[1-[[3-fluoro-2-[2-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]acetyl]-4-pyridinyl]methyl]piperidin-3-yl]but-2-enamide is CN(C)C/C=C/C(=O)NC1CCCN(Cc2ccnc(C(=O)Cc3ccc(-c4cc5c(N6CCOCC6)ncnc5[nH]4)cc3)c2F)C1.
What is the InChIKey of (E)-4-(dimethylamino)-N-[1-[[3-fluoro-2-[2-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]acetyl]-4-pyridinyl]methyl]piperidin-3-yl]but-2-enamide?
The InChIKey is TVEAEZIWEGPBTL-GQCTYLIASA-N. The full InChI is InChI=1S/C35H41FN8O3/c1-42(2)13-4-6-31(46)40-27-5-3-14-43(22-27)21-26-11-12-37-33(32(26)36)30(45)19-24-7-9-25(10-8-24)29-20-28-34(41-29)38-23-39-35(28)44-15-17-47-18-16-44/h4,6-12,20,23,27H,3,5,13-19,21-22H2,1-2H3,(H,40,46)(H,38,39,41)/b6-4+.
What are the key properties of (E)-4-(dimethylamino)-N-[1-[[3-fluoro-2-[2-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]acetyl]-4-pyridinyl]methyl]piperidin-3-yl]but-2-enamide?
(E)-4-(dimethylamino)-N-[1-[[3-fluoro-2-[2-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]acetyl]-4-pyridinyl]methyl]piperidin-3-yl]but-2-enamide has a molecular weight of 640.76 g/mol, XLogP of 3.62, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(dimethylamino)-N-[1-[[3-fluoro-2-[2-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]acetyl]-4-pyridinyl]methyl]piperidin-3-yl]but-2-enamide is sourced from PubChem (CID 160995319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).