N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide

C21H16ClN5O — CID 73294314

IUPACN-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)c1
InChIInChI=1S/C21H16ClN5O/c1-2-19(28)25-13-6-5-7-14(10-13)26-21-24-12-17(22)20(27-21)16-11-23-18-9-4-3-8-15(16)18/h2-12,23H,1H2,(H,25,28)(H,24,26,27)
InChIKeyYQNWGXWTMAOGAE-UHFFFAOYSA-N
MW389.85 g/mol
LogP5.15
Rot. Bonds5

About N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide

N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide (PubChem CID 73294314) has the molecular formula C21H16ClN5O and a molecular weight of 389.85 g/mol. Its IUPAC name is N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
PubChem CID73294314
Molecular FormulaC21H16ClN5O
Molecular Weight389.85 g/mol
Exact Mass389.10
IUPAC NameN-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)c1
InChIInChI=1S/C21H16ClN5O/c1-2-19(28)25-13-6-5-7-14(10-13)26-21-24-12-17(22)20(27-21)16-11-23-18-9-4-3-8-15(16)18/h2-12,23H,1H2,(H,25,28)(H,24,26,27)
InChIKeyYQNWGXWTMAOGAE-UHFFFAOYSA-N
XLogP5.15
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.85
LogP ≤ 55.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide (CID 73294314) is N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)c1.
What is the InChIKey of N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
The InChIKey is YQNWGXWTMAOGAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN5O/c1-2-19(28)25-13-6-5-7-14(10-13)26-21-24-12-17(22)20(27-21)16-11-23-18-9-4-3-8-15(16)18/h2-12,23H,1H2,(H,25,28)(H,24,26,27).
What are the key properties of N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide has a molecular weight of 389.85 g/mol, XLogP of 5.15, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 73294314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).