5-chloro-4-(1H-indol-3-yl)-N-[4-(methylsulfonimidoyl)phenyl]pyrimidin-2-amine

C19H16ClN5OS — CID 156576120

IUPAC5-chloro-4-(1H-indol-3-yl)-N-[4-(methylsulfonimidoyl)phenyl]pyrimidin-2-amine
SMILES[H]N=S(C)(=O)c1ccc(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)cc1
InChIInChI=1S/C19H16ClN5OS/c1-27(21,26)13-8-6-12(7-9-13)24-19-23-11-16(20)18(25-19)15-10-22-17-5-3-2-4-14(15)17/h2-11,21-22H,1H3,(H,23,24,25)
InChIKeyQBIFQKCRUCGZGA-UHFFFAOYSA-N
MW397.89 g/mol
LogP5.06
Rot. Bonds4

About 5-chloro-4-(1H-indol-3-yl)-N-[4-(methylsulfonimidoyl)phenyl]pyrimidin-2-amine

5-chloro-4-(1H-indol-3-yl)-N-[4-(methylsulfonimidoyl)phenyl]pyrimidin-2-amine (PubChem CID 156576120) has the molecular formula C19H16ClN5OS and a molecular weight of 397.89 g/mol. Its IUPAC name is 5-chloro-4-(1H-indol-3-yl)-N-[4-(methylsulfonimidoyl)phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-chloro-4-(1H-indol-3-yl)-N-[4-(methylsulfonimidoyl)phenyl]pyrimidin-2-amine
PubChem CID156576120
Molecular FormulaC19H16ClN5OS
Molecular Weight397.89 g/mol
Exact Mass397.08
IUPAC Name5-chloro-4-(1H-indol-3-yl)-N-[4-(methylsulfonimidoyl)phenyl]pyrimidin-2-amine
SMILES[H]N=S(C)(=O)c1ccc(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)cc1
InChIInChI=1S/C19H16ClN5OS/c1-27(21,26)13-8-6-12(7-9-13)24-19-23-11-16(20)18(25-19)15-10-22-17-5-3-2-4-14(15)17/h2-11,21-22H,1H3,(H,23,24,25)
InChIKeyQBIFQKCRUCGZGA-UHFFFAOYSA-N
XLogP5.06
TPSA94.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.89
LogP ≤ 55.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(1H-indol-3-yl)-N-[4-(methylsulfonimidoyl)phenyl]pyrimidin-2-amine?
The IUPAC name of 5-chloro-4-(1H-indol-3-yl)-N-[4-(methylsulfonimidoyl)phenyl]pyrimidin-2-amine (CID 156576120) is 5-chloro-4-(1H-indol-3-yl)-N-[4-(methylsulfonimidoyl)phenyl]pyrimidin-2-amine.
What is the SMILES notation for 5-chloro-4-(1H-indol-3-yl)-N-[4-(methylsulfonimidoyl)phenyl]pyrimidin-2-amine?
The canonical SMILES for 5-chloro-4-(1H-indol-3-yl)-N-[4-(methylsulfonimidoyl)phenyl]pyrimidin-2-amine is [H]N=S(C)(=O)c1ccc(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)cc1.
What is the InChIKey of 5-chloro-4-(1H-indol-3-yl)-N-[4-(methylsulfonimidoyl)phenyl]pyrimidin-2-amine?
The InChIKey is QBIFQKCRUCGZGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN5OS/c1-27(21,26)13-8-6-12(7-9-13)24-19-23-11-16(20)18(25-19)15-10-22-17-5-3-2-4-14(15)17/h2-11,21-22H,1H3,(H,23,24,25).
What are the key properties of 5-chloro-4-(1H-indol-3-yl)-N-[4-(methylsulfonimidoyl)phenyl]pyrimidin-2-amine?
5-chloro-4-(1H-indol-3-yl)-N-[4-(methylsulfonimidoyl)phenyl]pyrimidin-2-amine has a molecular weight of 397.89 g/mol, XLogP of 5.06, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(1H-indol-3-yl)-N-[4-(methylsulfonimidoyl)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 156576120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).