(E)-N-[6-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]-3-pyridinyl]-4-(dimethylamino)but-2-enamide

C29H31ClN8O2 — CID 134560546

IUPAC(E)-N-[6-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]-3-pyridinyl]-4-(dimethylamino)but-2-enamide
SMILESCN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)nc1
InChIInChI=1S/C29H31ClN8O2/c1-37(2)13-6-10-26(39)34-19-11-12-25(31-15-19)28(40)38-14-5-7-20(18-38)35-29-33-17-23(30)27(36-29)22-16-32-24-9-4-3-8-21(22)24/h3-4,6,8-12,15-17,20,32H,5,7,13-14,18H2,1-2H3,(H,34,39)(H,33,35,36)/b10-6+/t20-/m1/s1
InChIKeyHJNYNZZNOGDODX-CLOLKSBNSA-N
MW559.07 g/mol
LogP4.45
Rot. Bonds8

About (E)-N-[6-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]-3-pyridinyl]-4-(dimethylamino)but-2-enamide

(E)-N-[6-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]-3-pyridinyl]-4-(dimethylamino)but-2-enamide (PubChem CID 134560546) has the molecular formula C29H31ClN8O2 and a molecular weight of 559.07 g/mol. Its IUPAC name is (E)-N-[6-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]-3-pyridinyl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

Compound Name(E)-N-[6-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]-3-pyridinyl]-4-(dimethylamino)but-2-enamide
PubChem CID134560546
Molecular FormulaC29H31ClN8O2
Molecular Weight559.07 g/mol
Exact Mass558.23
IUPAC Name(E)-N-[6-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]-3-pyridinyl]-4-(dimethylamino)but-2-enamide
SMILESCN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)nc1
InChIInChI=1S/C29H31ClN8O2/c1-37(2)13-6-10-26(39)34-19-11-12-25(31-15-19)28(40)38-14-5-7-20(18-38)35-29-33-17-23(30)27(36-29)22-16-32-24-9-4-3-8-21(22)24/h3-4,6,8-12,15-17,20,32H,5,7,13-14,18H2,1-2H3,(H,34,39)(H,33,35,36)/b10-6+/t20-/m1/s1
InChIKeyHJNYNZZNOGDODX-CLOLKSBNSA-N
XLogP4.45
TPSA119.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.07
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-N-[6-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]-3-pyridinyl]-4-(dimethylamino)but-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[6-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]-3-pyridinyl]-4-(dimethylamino)but-2-enamide?
The IUPAC name of (E)-N-[6-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]-3-pyridinyl]-4-(dimethylamino)but-2-enamide (CID 134560546) is (E)-N-[6-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]-3-pyridinyl]-4-(dimethylamino)but-2-enamide.
What is the SMILES notation for (E)-N-[6-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]-3-pyridinyl]-4-(dimethylamino)but-2-enamide?
The canonical SMILES for (E)-N-[6-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]-3-pyridinyl]-4-(dimethylamino)but-2-enamide is CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)nc1.
What is the InChIKey of (E)-N-[6-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]-3-pyridinyl]-4-(dimethylamino)but-2-enamide?
The InChIKey is HJNYNZZNOGDODX-CLOLKSBNSA-N. The full InChI is InChI=1S/C29H31ClN8O2/c1-37(2)13-6-10-26(39)34-19-11-12-25(31-15-19)28(40)38-14-5-7-20(18-38)35-29-33-17-23(30)27(36-29)22-16-32-24-9-4-3-8-21(22)24/h3-4,6,8-12,15-17,20,32H,5,7,13-14,18H2,1-2H3,(H,34,39)(H,33,35,36)/b10-6+/t20-/m1/s1.
What are the key properties of (E)-N-[6-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]-3-pyridinyl]-4-(dimethylamino)but-2-enamide?
(E)-N-[6-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]-3-pyridinyl]-4-(dimethylamino)but-2-enamide has a molecular weight of 559.07 g/mol, XLogP of 4.45, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[6-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]-3-pyridinyl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 134560546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).