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

C28H28ClFN6O — CID 164615728

IUPAC(E)-N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-5-fluoro-2-methylphenyl]but-2-enamide
SMILESC/C=C/C(=O)Nc1cc(F)c(N2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1C
InChIInChI=1S/C28H28ClFN6O/c1-3-7-26(37)34-24-13-22(30)25(12-17(24)2)36-11-6-8-18(16-36)33-28-32-15-21(29)27(35-28)20-14-31-23-10-5-4-9-19(20)23/h3-5,7,9-10,12-15,18,31H,6,8,11,16H2,1-2H3,(H,34,37)(H,32,33,35)/b7-3+/t18-/m1/s1
InChIKeyWSLTZZHASKFYOG-NTSMAEHXSA-N
MW519.02 g/mol
LogP6.32
Rot. Bonds6

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

(E)-N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-5-fluoro-2-methylphenyl]but-2-enamide (PubChem CID 164615728) has the molecular formula C28H28ClFN6O and a molecular weight of 519.02 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]-5-fluoro-2-methylphenyl]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]-5-fluoro-2-methylphenyl]but-2-enamide
PubChem CID164615728
Molecular FormulaC28H28ClFN6O
Molecular Weight519.02 g/mol
Exact Mass518.20
IUPAC Name(E)-N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-5-fluoro-2-methylphenyl]but-2-enamide
SMILESC/C=C/C(=O)Nc1cc(F)c(N2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1C
InChIInChI=1S/C28H28ClFN6O/c1-3-7-26(37)34-24-13-22(30)25(12-17(24)2)36-11-6-8-18(16-36)33-28-32-15-21(29)27(35-28)20-14-31-23-10-5-4-9-19(20)23/h3-5,7,9-10,12-15,18,31H,6,8,11,16H2,1-2H3,(H,34,37)(H,32,33,35)/b7-3+/t18-/m1/s1
InChIKeyWSLTZZHASKFYOG-NTSMAEHXSA-N
XLogP6.32
TPSA85.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.02
LogP ≤ 56.32
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]-5-fluoro-2-methylphenyl]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]-5-fluoro-2-methylphenyl]but-2-enamide (CID 164615728) is (E)-N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-5-fluoro-2-methylphenyl]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]-5-fluoro-2-methylphenyl]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]-5-fluoro-2-methylphenyl]but-2-enamide is C/C=C/C(=O)Nc1cc(F)c(N2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1C.
What is the InChIKey of (E)-N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-5-fluoro-2-methylphenyl]but-2-enamide?
The InChIKey is WSLTZZHASKFYOG-NTSMAEHXSA-N. The full InChI is InChI=1S/C28H28ClFN6O/c1-3-7-26(37)34-24-13-22(30)25(12-17(24)2)36-11-6-8-18(16-36)33-28-32-15-21(29)27(35-28)20-14-31-23-10-5-4-9-19(20)23/h3-5,7,9-10,12-15,18,31H,6,8,11,16H2,1-2H3,(H,34,37)(H,32,33,35)/b7-3+/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]-5-fluoro-2-methylphenyl]but-2-enamide?
(E)-N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-5-fluoro-2-methylphenyl]but-2-enamide has a molecular weight of 519.02 g/mol, XLogP of 6.32, 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]-5-fluoro-2-methylphenyl]but-2-enamide is sourced from PubChem (CID 164615728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).