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

About (E)-N-[6-[(3R)-3-[[5-bromo-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-bromo-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]-3-pyridinyl]-4-(dimethylamino)but-2-enamide (PubChem CID 167153923) has the molecular formula C29H31BrN8O2 and a molecular weight of 603.53 g/mol. Its IUPAC name is (E)-N-[6-[(3R)-3-[[5-bromo-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-bromo-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]-3-pyridinyl]-4-(dimethylamino)but-2-enamide
PubChem CID	167153923
Molecular Formula	C29H31BrN8O2
Molecular Weight	603.53 g/mol
Exact Mass	602.18
IUPAC Name	(E)-N-[6-[(3R)-3-[[5-bromo-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]-3-pyridinyl]-4-(dimethylamino)but-2-enamide
SMILES	CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(Br)c(-c4c[nH]c5ccccc45)n3)C2)nc1
InChI	InChI=1S/C29H31BrN8O2/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
InChIKey	RVCSCEOSBSHHOJ-CLOLKSBNSA-N
XLogP	4.56
TPSA	119.14 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	8
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.53
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (E)-N-[6-[(3R)-3-[[5-bromo-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-bromo-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]-3-pyridinyl]-4-(dimethylamino)but-2-enamide (CID 167153923) is (E)-N-[6-[(3R)-3-[[5-bromo-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-bromo-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-bromo-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(Br)c(-c4c[nH]c5ccccc45)n3)C2)nc1.

What is the InChIKey of (E)-N-[6-[(3R)-3-[[5-bromo-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]-3-pyridinyl]-4-(dimethylamino)but-2-enamide?

The InChIKey is RVCSCEOSBSHHOJ-CLOLKSBNSA-N. The full InChI is InChI=1S/C29H31BrN8O2/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-bromo-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-bromo-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]-3-pyridinyl]-4-(dimethylamino)but-2-enamide has a molecular weight of 603.53 g/mol, XLogP of 4.56, 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-bromo-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]-3-pyridinyl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 167153923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).