N-[4-[3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]-4-[2-hydroxyethyl(methyl)amino]but-2-enamide

C31H32N8O3 — CID 123245935

IUPACN-[4-[3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]-4-[2-hydroxyethyl(methyl)amino]but-2-enamide
SMILESCN(CC=CC(=O)Nc1ccc(C(=O)N2CCC(Nc3ncc(C#N)c(-c4c[nH]c5ccccc45)n3)C2)cc1)CCO
InChIInChI=1S/C31H32N8O3/c1-38(15-16-40)13-4-7-28(41)35-23-10-8-21(9-11-23)30(42)39-14-12-24(20-39)36-31-34-18-22(17-32)29(37-31)26-19-33-27-6-3-2-5-25(26)27/h2-11,18-19,24,33,40H,12-16,20H2,1H3,(H,35,41)(H,34,36,37)
InChIKeyLYCLHOFULRNRCY-UHFFFAOYSA-N
MW564.65 g/mol
LogP3.24
Rot. Bonds10

About N-[4-[3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]-4-[2-hydroxyethyl(methyl)amino]but-2-enamide

N-[4-[3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]-4-[2-hydroxyethyl(methyl)amino]but-2-enamide (PubChem CID 123245935) has the molecular formula C31H32N8O3 and a molecular weight of 564.65 g/mol. Its IUPAC name is N-[4-[3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]-4-[2-hydroxyethyl(methyl)amino]but-2-enamide.

Molecular Properties

Compound NameN-[4-[3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]-4-[2-hydroxyethyl(methyl)amino]but-2-enamide
PubChem CID123245935
Molecular FormulaC31H32N8O3
Molecular Weight564.65 g/mol
Exact Mass564.26
IUPAC NameN-[4-[3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]-4-[2-hydroxyethyl(methyl)amino]but-2-enamide
SMILESCN(CC=CC(=O)Nc1ccc(C(=O)N2CCC(Nc3ncc(C#N)c(-c4c[nH]c5ccccc45)n3)C2)cc1)CCO
InChIInChI=1S/C31H32N8O3/c1-38(15-16-40)13-4-7-28(41)35-23-10-8-21(9-11-23)30(42)39-14-12-24(20-39)36-31-34-18-22(17-32)29(37-31)26-19-33-27-6-3-2-5-25(26)27/h2-11,18-19,24,33,40H,12-16,20H2,1H3,(H,35,41)(H,34,36,37)
InChIKeyLYCLHOFULRNRCY-UHFFFAOYSA-N
XLogP3.24
TPSA150.27 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.65
LogP ≤ 53.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[4-[3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]-4-[2-hydroxyethyl(methyl)amino]but-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]-4-[2-hydroxyethyl(methyl)amino]but-2-enamide?
The IUPAC name of N-[4-[3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]-4-[2-hydroxyethyl(methyl)amino]but-2-enamide (CID 123245935) is N-[4-[3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]-4-[2-hydroxyethyl(methyl)amino]but-2-enamide.
What is the SMILES notation for N-[4-[3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]-4-[2-hydroxyethyl(methyl)amino]but-2-enamide?
The canonical SMILES for N-[4-[3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]-4-[2-hydroxyethyl(methyl)amino]but-2-enamide is CN(CC=CC(=O)Nc1ccc(C(=O)N2CCC(Nc3ncc(C#N)c(-c4c[nH]c5ccccc45)n3)C2)cc1)CCO.
What is the InChIKey of N-[4-[3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]-4-[2-hydroxyethyl(methyl)amino]but-2-enamide?
The InChIKey is LYCLHOFULRNRCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N8O3/c1-38(15-16-40)13-4-7-28(41)35-23-10-8-21(9-11-23)30(42)39-14-12-24(20-39)36-31-34-18-22(17-32)29(37-31)26-19-33-27-6-3-2-5-25(26)27/h2-11,18-19,24,33,40H,12-16,20H2,1H3,(H,35,41)(H,34,36,37).
What are the key properties of N-[4-[3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]-4-[2-hydroxyethyl(methyl)amino]but-2-enamide?
N-[4-[3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]-4-[2-hydroxyethyl(methyl)amino]but-2-enamide has a molecular weight of 564.65 g/mol, XLogP of 3.24, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]-4-[2-hydroxyethyl(methyl)amino]but-2-enamide is sourced from PubChem (CID 123245935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).