(1R)-N'-[6-(5-fluoro-1-benzothiophen-2-yl)pyrimidin-4-yl]-1-phenylethane-1,2-diamine

C20H17FN4S — CID 51037648

IUPAC(1R)-N'-[6-(5-fluoro-1-benzothiophen-2-yl)pyrimidin-4-yl]-1-phenylethane-1,2-diamine
SMILESN[C@@H](CNc1cc(-c2cc3cc(F)ccc3s2)ncn1)c1ccccc1
InChIInChI=1S/C20H17FN4S/c21-15-6-7-18-14(8-15)9-19(26-18)17-10-20(25-12-24-17)23-11-16(22)13-4-2-1-3-5-13/h1-10,12,16H,11,22H2,(H,23,24,25)/t16-/m0/s1
InChIKeyNZJOEJFTZLDDDE-INIZCTEOSA-N
MW364.45 g/mol
LogP4.61
Rot. Bonds5

About (1R)-N'-[6-(5-fluoro-1-benzothiophen-2-yl)pyrimidin-4-yl]-1-phenylethane-1,2-diamine

(1R)-N'-[6-(5-fluoro-1-benzothiophen-2-yl)pyrimidin-4-yl]-1-phenylethane-1,2-diamine (PubChem CID 51037648) has the molecular formula C20H17FN4S and a molecular weight of 364.45 g/mol. Its IUPAC name is (1R)-N'-[6-(5-fluoro-1-benzothiophen-2-yl)pyrimidin-4-yl]-1-phenylethane-1,2-diamine.

Molecular Properties

Compound Name(1R)-N'-[6-(5-fluoro-1-benzothiophen-2-yl)pyrimidin-4-yl]-1-phenylethane-1,2-diamine
PubChem CID51037648
Molecular FormulaC20H17FN4S
Molecular Weight364.45 g/mol
Exact Mass364.12
IUPAC Name(1R)-N'-[6-(5-fluoro-1-benzothiophen-2-yl)pyrimidin-4-yl]-1-phenylethane-1,2-diamine
SMILESN[C@@H](CNc1cc(-c2cc3cc(F)ccc3s2)ncn1)c1ccccc1
InChIInChI=1S/C20H17FN4S/c21-15-6-7-18-14(8-15)9-19(26-18)17-10-20(25-12-24-17)23-11-16(22)13-4-2-1-3-5-13/h1-10,12,16H,11,22H2,(H,23,24,25)/t16-/m0/s1
InChIKeyNZJOEJFTZLDDDE-INIZCTEOSA-N
XLogP4.61
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R)-N'-[6-(5-fluoro-1-benzothiophen-2-yl)pyrimidin-4-yl]-1-phenylethane-1,2-diamine?
The IUPAC name of (1R)-N'-[6-(5-fluoro-1-benzothiophen-2-yl)pyrimidin-4-yl]-1-phenylethane-1,2-diamine (CID 51037648) is (1R)-N'-[6-(5-fluoro-1-benzothiophen-2-yl)pyrimidin-4-yl]-1-phenylethane-1,2-diamine.
What is the SMILES notation for (1R)-N'-[6-(5-fluoro-1-benzothiophen-2-yl)pyrimidin-4-yl]-1-phenylethane-1,2-diamine?
The canonical SMILES for (1R)-N'-[6-(5-fluoro-1-benzothiophen-2-yl)pyrimidin-4-yl]-1-phenylethane-1,2-diamine is N[C@@H](CNc1cc(-c2cc3cc(F)ccc3s2)ncn1)c1ccccc1.
What is the InChIKey of (1R)-N'-[6-(5-fluoro-1-benzothiophen-2-yl)pyrimidin-4-yl]-1-phenylethane-1,2-diamine?
The InChIKey is NZJOEJFTZLDDDE-INIZCTEOSA-N. The full InChI is InChI=1S/C20H17FN4S/c21-15-6-7-18-14(8-15)9-19(26-18)17-10-20(25-12-24-17)23-11-16(22)13-4-2-1-3-5-13/h1-10,12,16H,11,22H2,(H,23,24,25)/t16-/m0/s1.
What are the key properties of (1R)-N'-[6-(5-fluoro-1-benzothiophen-2-yl)pyrimidin-4-yl]-1-phenylethane-1,2-diamine?
(1R)-N'-[6-(5-fluoro-1-benzothiophen-2-yl)pyrimidin-4-yl]-1-phenylethane-1,2-diamine has a molecular weight of 364.45 g/mol, XLogP of 4.61, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N'-[6-(5-fluoro-1-benzothiophen-2-yl)pyrimidin-4-yl]-1-phenylethane-1,2-diamine is sourced from PubChem (CID 51037648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).