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

C34H40N8O3 — CID 158060434

IUPAC(E)-4-(dimethylamino)-N-[1-[2-[3-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-2-oxopropyl]-4-pyridinyl]pyrrolidin-3-yl]but-2-enamide
SMILESCN(C)C/C=C/C(=O)NC1CCN(c2ccnc(CC(=O)Cc3ccc(-c4cc5c(N6CCOCC6)ncnc5[nH]4)cc3)c2)C1
InChIInChI=1S/C34H40N8O3/c1-40(2)12-3-4-32(44)38-26-10-13-42(22-26)28-9-11-35-27(19-28)20-29(43)18-24-5-7-25(8-6-24)31-21-30-33(39-31)36-23-37-34(30)41-14-16-45-17-15-41/h3-9,11,19,21,23,26H,10,12-18,20,22H2,1-2H3,(H,38,44)(H,36,37,39)/b4-3+
InChIKeyFKOPPBDDSRMBPO-ONEGZZNKSA-N
MW608.75 g/mol
LogP3.02
Rot. Bonds11

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

(E)-4-(dimethylamino)-N-[1-[2-[3-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-2-oxopropyl]-4-pyridinyl]pyrrolidin-3-yl]but-2-enamide (PubChem CID 158060434) has the molecular formula C34H40N8O3 and a molecular weight of 608.75 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-N-[1-[2-[3-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-2-oxopropyl]-4-pyridinyl]pyrrolidin-3-yl]but-2-enamide.

Molecular Properties

Compound Name(E)-4-(dimethylamino)-N-[1-[2-[3-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-2-oxopropyl]-4-pyridinyl]pyrrolidin-3-yl]but-2-enamide
PubChem CID158060434
Molecular FormulaC34H40N8O3
Molecular Weight608.75 g/mol
Exact Mass608.32
IUPAC Name(E)-4-(dimethylamino)-N-[1-[2-[3-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-2-oxopropyl]-4-pyridinyl]pyrrolidin-3-yl]but-2-enamide
SMILESCN(C)C/C=C/C(=O)NC1CCN(c2ccnc(CC(=O)Cc3ccc(-c4cc5c(N6CCOCC6)ncnc5[nH]4)cc3)c2)C1
InChIInChI=1S/C34H40N8O3/c1-40(2)12-3-4-32(44)38-26-10-13-42(22-26)28-9-11-35-27(19-28)20-29(43)18-24-5-7-25(8-6-24)31-21-30-33(39-31)36-23-37-34(30)41-14-16-45-17-15-41/h3-9,11,19,21,23,26H,10,12-18,20,22H2,1-2H3,(H,38,44)(H,36,37,39)/b4-3+
InChIKeyFKOPPBDDSRMBPO-ONEGZZNKSA-N
XLogP3.02
TPSA119.58 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.75
LogP ≤ 53.02
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-[2-[3-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-2-oxopropyl]-4-pyridinyl]pyrrolidin-3-yl]but-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)-N-[1-[2-[3-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-2-oxopropyl]-4-pyridinyl]pyrrolidin-3-yl]but-2-enamide?
The IUPAC name of (E)-4-(dimethylamino)-N-[1-[2-[3-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-2-oxopropyl]-4-pyridinyl]pyrrolidin-3-yl]but-2-enamide (CID 158060434) is (E)-4-(dimethylamino)-N-[1-[2-[3-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-2-oxopropyl]-4-pyridinyl]pyrrolidin-3-yl]but-2-enamide.
What is the SMILES notation for (E)-4-(dimethylamino)-N-[1-[2-[3-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-2-oxopropyl]-4-pyridinyl]pyrrolidin-3-yl]but-2-enamide?
The canonical SMILES for (E)-4-(dimethylamino)-N-[1-[2-[3-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-2-oxopropyl]-4-pyridinyl]pyrrolidin-3-yl]but-2-enamide is CN(C)C/C=C/C(=O)NC1CCN(c2ccnc(CC(=O)Cc3ccc(-c4cc5c(N6CCOCC6)ncnc5[nH]4)cc3)c2)C1.
What is the InChIKey of (E)-4-(dimethylamino)-N-[1-[2-[3-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-2-oxopropyl]-4-pyridinyl]pyrrolidin-3-yl]but-2-enamide?
The InChIKey is FKOPPBDDSRMBPO-ONEGZZNKSA-N. The full InChI is InChI=1S/C34H40N8O3/c1-40(2)12-3-4-32(44)38-26-10-13-42(22-26)28-9-11-35-27(19-28)20-29(43)18-24-5-7-25(8-6-24)31-21-30-33(39-31)36-23-37-34(30)41-14-16-45-17-15-41/h3-9,11,19,21,23,26H,10,12-18,20,22H2,1-2H3,(H,38,44)(H,36,37,39)/b4-3+.
What are the key properties of (E)-4-(dimethylamino)-N-[1-[2-[3-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-2-oxopropyl]-4-pyridinyl]pyrrolidin-3-yl]but-2-enamide?
(E)-4-(dimethylamino)-N-[1-[2-[3-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-2-oxopropyl]-4-pyridinyl]pyrrolidin-3-yl]but-2-enamide has a molecular weight of 608.75 g/mol, XLogP of 3.02, 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-[2-[3-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-2-oxopropyl]-4-pyridinyl]pyrrolidin-3-yl]but-2-enamide is sourced from PubChem (CID 158060434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).