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

C26H26ClN7O — CID 164620575

IUPAC(E)-N-[6-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-3-pyridinyl]but-2-enamide
SMILESC/C=C/C(=O)Nc1ccc(N2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)nc1
InChIInChI=1S/C26H26ClN7O/c1-2-6-24(35)31-17-10-11-23(29-13-17)34-12-5-7-18(16-34)32-26-30-15-21(27)25(33-26)20-14-28-22-9-4-3-8-19(20)22/h2-4,6,8-11,13-15,18,28H,5,7,12,16H2,1H3,(H,31,35)(H,30,32,33)/b6-2+/t18-/m1/s1
InChIKeyKXUXIJQYOMQECK-OBNPVOHOSA-N
MW488.00 g/mol
LogP5.27
Rot. Bonds6

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

(E)-N-[6-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-3-pyridinyl]but-2-enamide (PubChem CID 164620575) has the molecular formula C26H26ClN7O and a molecular weight of 488.00 g/mol. Its IUPAC name is (E)-N-[6-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-3-pyridinyl]but-2-enamide.

Molecular Properties

Compound Name(E)-N-[6-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-3-pyridinyl]but-2-enamide
PubChem CID164620575
Molecular FormulaC26H26ClN7O
Molecular Weight488.00 g/mol
Exact Mass487.19
IUPAC Name(E)-N-[6-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-3-pyridinyl]but-2-enamide
SMILESC/C=C/C(=O)Nc1ccc(N2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)nc1
InChIInChI=1S/C26H26ClN7O/c1-2-6-24(35)31-17-10-11-23(29-13-17)34-12-5-7-18(16-34)32-26-30-15-21(27)25(33-26)20-14-28-22-9-4-3-8-19(20)22/h2-4,6,8-11,13-15,18,28H,5,7,12,16H2,1H3,(H,31,35)(H,30,32,33)/b6-2+/t18-/m1/s1
InChIKeyKXUXIJQYOMQECK-OBNPVOHOSA-N
XLogP5.27
TPSA98.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.00
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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]piperidin-1-yl]-3-pyridinyl]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]piperidin-1-yl]-3-pyridinyl]but-2-enamide?
The IUPAC name of (E)-N-[6-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-3-pyridinyl]but-2-enamide (CID 164620575) is (E)-N-[6-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-3-pyridinyl]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]piperidin-1-yl]-3-pyridinyl]but-2-enamide?
The canonical SMILES for (E)-N-[6-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-3-pyridinyl]but-2-enamide is C/C=C/C(=O)Nc1ccc(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]piperidin-1-yl]-3-pyridinyl]but-2-enamide?
The InChIKey is KXUXIJQYOMQECK-OBNPVOHOSA-N. The full InChI is InChI=1S/C26H26ClN7O/c1-2-6-24(35)31-17-10-11-23(29-13-17)34-12-5-7-18(16-34)32-26-30-15-21(27)25(33-26)20-14-28-22-9-4-3-8-19(20)22/h2-4,6,8-11,13-15,18,28H,5,7,12,16H2,1H3,(H,31,35)(H,30,32,33)/b6-2+/t18-/m1/s1.
What are the key properties of (E)-N-[6-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-3-pyridinyl]but-2-enamide?
(E)-N-[6-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-3-pyridinyl]but-2-enamide has a molecular weight of 488.00 g/mol, XLogP of 5.27, 6 rotatable bonds, 3 hydrogen bond donors, and 6 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]piperidin-1-yl]-3-pyridinyl]but-2-enamide is sourced from PubChem (CID 164620575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).