1-N-[(S)-(3-chloro-2-fluorophenyl)-pyridin-2-ylmethyl]-4-methylsulfonyl-2-N-pyrimidin-2-ylbenzene-1,2-diamine

C23H19ClFN5O2S — CID 155566570

IUPAC1-N-[(S)-(3-chloro-2-fluorophenyl)-pyridin-2-ylmethyl]-4-methylsulfonyl-2-N-pyrimidin-2-ylbenzene-1,2-diamine
SMILESCS(=O)(=O)c1ccc(N[C@H](c2ccccn2)c2cccc(Cl)c2F)c(Nc2ncccn2)c1
InChIInChI=1S/C23H19ClFN5O2S/c1-33(31,32)15-9-10-18(20(14-15)30-23-27-12-5-13-28-23)29-22(19-8-2-3-11-26-19)16-6-4-7-17(24)21(16)25/h2-14,22,29H,1H3,(H,27,28,30)/t22-/m0/s1
InChIKeyLHFUEOZQAMVTLR-QFIPXVFZSA-N
MW483.96 g/mol
LogP5.01
Rot. Bonds7

About 1-N-[(S)-(3-chloro-2-fluorophenyl)-pyridin-2-ylmethyl]-4-methylsulfonyl-2-N-pyrimidin-2-ylbenzene-1,2-diamine

1-N-[(S)-(3-chloro-2-fluorophenyl)-pyridin-2-ylmethyl]-4-methylsulfonyl-2-N-pyrimidin-2-ylbenzene-1,2-diamine (PubChem CID 155566570) has the molecular formula C23H19ClFN5O2S and a molecular weight of 483.96 g/mol. Its IUPAC name is 1-N-[(S)-(3-chloro-2-fluorophenyl)-pyridin-2-ylmethyl]-4-methylsulfonyl-2-N-pyrimidin-2-ylbenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-[(S)-(3-chloro-2-fluorophenyl)-pyridin-2-ylmethyl]-4-methylsulfonyl-2-N-pyrimidin-2-ylbenzene-1,2-diamine
PubChem CID155566570
Molecular FormulaC23H19ClFN5O2S
Molecular Weight483.96 g/mol
Exact Mass483.09
IUPAC Name1-N-[(S)-(3-chloro-2-fluorophenyl)-pyridin-2-ylmethyl]-4-methylsulfonyl-2-N-pyrimidin-2-ylbenzene-1,2-diamine
SMILESCS(=O)(=O)c1ccc(N[C@H](c2ccccn2)c2cccc(Cl)c2F)c(Nc2ncccn2)c1
InChIInChI=1S/C23H19ClFN5O2S/c1-33(31,32)15-9-10-18(20(14-15)30-23-27-12-5-13-28-23)29-22(19-8-2-3-11-26-19)16-6-4-7-17(24)21(16)25/h2-14,22,29H,1H3,(H,27,28,30)/t22-/m0/s1
InChIKeyLHFUEOZQAMVTLR-QFIPXVFZSA-N
XLogP5.01
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.96
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-N-[(S)-(3-chloro-2-fluorophenyl)-pyridin-2-ylmethyl]-4-methylsulfonyl-2-N-pyrimidin-2-ylbenzene-1,2-diamine?
The IUPAC name of 1-N-[(S)-(3-chloro-2-fluorophenyl)-pyridin-2-ylmethyl]-4-methylsulfonyl-2-N-pyrimidin-2-ylbenzene-1,2-diamine (CID 155566570) is 1-N-[(S)-(3-chloro-2-fluorophenyl)-pyridin-2-ylmethyl]-4-methylsulfonyl-2-N-pyrimidin-2-ylbenzene-1,2-diamine.
What is the SMILES notation for 1-N-[(S)-(3-chloro-2-fluorophenyl)-pyridin-2-ylmethyl]-4-methylsulfonyl-2-N-pyrimidin-2-ylbenzene-1,2-diamine?
The canonical SMILES for 1-N-[(S)-(3-chloro-2-fluorophenyl)-pyridin-2-ylmethyl]-4-methylsulfonyl-2-N-pyrimidin-2-ylbenzene-1,2-diamine is CS(=O)(=O)c1ccc(N[C@H](c2ccccn2)c2cccc(Cl)c2F)c(Nc2ncccn2)c1.
What is the InChIKey of 1-N-[(S)-(3-chloro-2-fluorophenyl)-pyridin-2-ylmethyl]-4-methylsulfonyl-2-N-pyrimidin-2-ylbenzene-1,2-diamine?
The InChIKey is LHFUEOZQAMVTLR-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H19ClFN5O2S/c1-33(31,32)15-9-10-18(20(14-15)30-23-27-12-5-13-28-23)29-22(19-8-2-3-11-26-19)16-6-4-7-17(24)21(16)25/h2-14,22,29H,1H3,(H,27,28,30)/t22-/m0/s1.
What are the key properties of 1-N-[(S)-(3-chloro-2-fluorophenyl)-pyridin-2-ylmethyl]-4-methylsulfonyl-2-N-pyrimidin-2-ylbenzene-1,2-diamine?
1-N-[(S)-(3-chloro-2-fluorophenyl)-pyridin-2-ylmethyl]-4-methylsulfonyl-2-N-pyrimidin-2-ylbenzene-1,2-diamine has a molecular weight of 483.96 g/mol, XLogP of 5.01, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(S)-(3-chloro-2-fluorophenyl)-pyridin-2-ylmethyl]-4-methylsulfonyl-2-N-pyrimidin-2-ylbenzene-1,2-diamine is sourced from PubChem (CID 155566570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).