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

C27H26ClFN6O — CID 164612914

IUPAC(E)-N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-3-fluorophenyl]but-2-enamide
SMILESC/C=C/C(=O)Nc1ccc(N2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)c(F)c1
InChIInChI=1S/C27H26ClFN6O/c1-2-6-25(36)32-17-10-11-24(22(29)13-17)35-12-5-7-18(16-35)33-27-31-15-21(28)26(34-27)20-14-30-23-9-4-3-8-19(20)23/h2-4,6,8-11,13-15,18,30H,5,7,12,16H2,1H3,(H,32,36)(H,31,33,34)/b6-2+/t18-/m1/s1
InChIKeyIBYMVEJMMQZALJ-OBNPVOHOSA-N
MW505.00 g/mol
LogP6.01
Rot. Bonds6

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

(E)-N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-3-fluorophenyl]but-2-enamide (PubChem CID 164612914) has the molecular formula C27H26ClFN6O and a molecular weight of 505.00 g/mol. Its IUPAC name is (E)-N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-3-fluorophenyl]but-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-3-fluorophenyl]but-2-enamide
PubChem CID164612914
Molecular FormulaC27H26ClFN6O
Molecular Weight505.00 g/mol
Exact Mass504.18
IUPAC Name(E)-N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-3-fluorophenyl]but-2-enamide
SMILESC/C=C/C(=O)Nc1ccc(N2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)c(F)c1
InChIInChI=1S/C27H26ClFN6O/c1-2-6-25(36)32-17-10-11-24(22(29)13-17)35-12-5-7-18(16-35)33-27-31-15-21(28)26(34-27)20-14-30-23-9-4-3-8-19(20)23/h2-4,6,8-11,13-15,18,30H,5,7,12,16H2,1H3,(H,32,36)(H,31,33,34)/b6-2+/t18-/m1/s1
InChIKeyIBYMVEJMMQZALJ-OBNPVOHOSA-N
XLogP6.01
TPSA85.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.00
LogP ≤ 56.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-3-fluorophenyl]but-2-enamide?
The IUPAC name of (E)-N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-3-fluorophenyl]but-2-enamide (CID 164612914) is (E)-N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-3-fluorophenyl]but-2-enamide.
What is the SMILES notation for (E)-N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-3-fluorophenyl]but-2-enamide?
The canonical SMILES for (E)-N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-3-fluorophenyl]but-2-enamide is C/C=C/C(=O)Nc1ccc(N2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)c(F)c1.
What is the InChIKey of (E)-N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-3-fluorophenyl]but-2-enamide?
The InChIKey is IBYMVEJMMQZALJ-OBNPVOHOSA-N. The full InChI is InChI=1S/C27H26ClFN6O/c1-2-6-25(36)32-17-10-11-24(22(29)13-17)35-12-5-7-18(16-35)33-27-31-15-21(28)26(34-27)20-14-30-23-9-4-3-8-19(20)23/h2-4,6,8-11,13-15,18,30H,5,7,12,16H2,1H3,(H,32,36)(H,31,33,34)/b6-2+/t18-/m1/s1.
What are the key properties of (E)-N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-3-fluorophenyl]but-2-enamide?
(E)-N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-3-fluorophenyl]but-2-enamide has a molecular weight of 505.00 g/mol, XLogP of 6.01, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-3-fluorophenyl]but-2-enamide is sourced from PubChem (CID 164612914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).