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

C29H31ClN6O2 — CID 164619029

IUPAC(E)-N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-5-methoxy-2-methylphenyl]but-2-enamide
SMILESC/C=C/C(=O)Nc1cc(OC)c(N2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1C
InChIInChI=1S/C29H31ClN6O2/c1-4-8-27(37)34-24-14-26(38-3)25(13-18(24)2)36-12-7-9-19(17-36)33-29-32-16-22(30)28(35-29)21-15-31-23-11-6-5-10-20(21)23/h4-6,8,10-11,13-16,19,31H,7,9,12,17H2,1-3H3,(H,34,37)(H,32,33,35)/b8-4+/t19-/m1/s1
InChIKeyONZGVILAYLHELC-RRGNZLCHSA-N
MW531.06 g/mol
LogP6.19
Rot. Bonds7

About (E)-N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-5-methoxy-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-methoxy-2-methylphenyl]but-2-enamide (PubChem CID 164619029) has the molecular formula C29H31ClN6O2 and a molecular weight of 531.06 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-methoxy-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-methoxy-2-methylphenyl]but-2-enamide
PubChem CID164619029
Molecular FormulaC29H31ClN6O2
Molecular Weight531.06 g/mol
Exact Mass530.22
IUPAC Name(E)-N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-5-methoxy-2-methylphenyl]but-2-enamide
SMILESC/C=C/C(=O)Nc1cc(OC)c(N2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1C
InChIInChI=1S/C29H31ClN6O2/c1-4-8-27(37)34-24-14-26(38-3)25(13-18(24)2)36-12-7-9-19(17-36)33-29-32-16-22(30)28(35-29)21-15-31-23-11-6-5-10-20(21)23/h4-6,8,10-11,13-16,19,31H,7,9,12,17H2,1-3H3,(H,34,37)(H,32,33,35)/b8-4+/t19-/m1/s1
InChIKeyONZGVILAYLHELC-RRGNZLCHSA-N
XLogP6.19
TPSA95.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.06
LogP ≤ 56.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-methoxy-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-methoxy-2-methylphenyl]but-2-enamide (CID 164619029) is (E)-N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-5-methoxy-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-methoxy-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-methoxy-2-methylphenyl]but-2-enamide is C/C=C/C(=O)Nc1cc(OC)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-methoxy-2-methylphenyl]but-2-enamide?
The InChIKey is ONZGVILAYLHELC-RRGNZLCHSA-N. The full InChI is InChI=1S/C29H31ClN6O2/c1-4-8-27(37)34-24-14-26(38-3)25(13-18(24)2)36-12-7-9-19(17-36)33-29-32-16-22(30)28(35-29)21-15-31-23-11-6-5-10-20(21)23/h4-6,8,10-11,13-16,19,31H,7,9,12,17H2,1-3H3,(H,34,37)(H,32,33,35)/b8-4+/t19-/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-methoxy-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-methoxy-2-methylphenyl]but-2-enamide has a molecular weight of 531.06 g/mol, XLogP of 6.19, 7 rotatable bonds, 3 hydrogen bond donors, and 6 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-methoxy-2-methylphenyl]but-2-enamide is sourced from PubChem (CID 164619029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).