(2R)-2-methyl-N-(5-methylsulfanylpyrimidin-2-yl)-N'-(5-pyrrol-1-yl-2-pyridinyl)propane-1,3-diamine

C18H22N6S — CID 159246276

IUPAC(2R)-2-methyl-N-(5-methylsulfanylpyrimidin-2-yl)-N'-(5-pyrrol-1-yl-2-pyridinyl)propane-1,3-diamine
SMILESCSc1cnc(NC[C@H](C)CNc2ccc(-n3cccc3)cn2)nc1
InChIInChI=1S/C18H22N6S/c1-14(10-21-18-22-12-16(25-2)13-23-18)9-19-17-6-5-15(11-20-17)24-7-3-4-8-24/h3-8,11-14H,9-10H2,1-2H3,(H,19,20)(H,21,22,23)/t14-/m1/s1
InChIKeyZEWBERJGKDXSNZ-CQSZACIVSA-N
MW354.48 g/mol
LogP3.54
Rot. Bonds8

About (2R)-2-methyl-N-(5-methylsulfanylpyrimidin-2-yl)-N'-(5-pyrrol-1-yl-2-pyridinyl)propane-1,3-diamine

(2R)-2-methyl-N-(5-methylsulfanylpyrimidin-2-yl)-N'-(5-pyrrol-1-yl-2-pyridinyl)propane-1,3-diamine (PubChem CID 159246276) has the molecular formula C18H22N6S and a molecular weight of 354.48 g/mol. Its IUPAC name is (2R)-2-methyl-N-(5-methylsulfanylpyrimidin-2-yl)-N'-(5-pyrrol-1-yl-2-pyridinyl)propane-1,3-diamine.

Molecular Properties

Compound Name(2R)-2-methyl-N-(5-methylsulfanylpyrimidin-2-yl)-N'-(5-pyrrol-1-yl-2-pyridinyl)propane-1,3-diamine
PubChem CID159246276
Molecular FormulaC18H22N6S
Molecular Weight354.48 g/mol
Exact Mass354.16
IUPAC Name(2R)-2-methyl-N-(5-methylsulfanylpyrimidin-2-yl)-N'-(5-pyrrol-1-yl-2-pyridinyl)propane-1,3-diamine
SMILESCSc1cnc(NC[C@H](C)CNc2ccc(-n3cccc3)cn2)nc1
InChIInChI=1S/C18H22N6S/c1-14(10-21-18-22-12-16(25-2)13-23-18)9-19-17-6-5-15(11-20-17)24-7-3-4-8-24/h3-8,11-14H,9-10H2,1-2H3,(H,19,20)(H,21,22,23)/t14-/m1/s1
InChIKeyZEWBERJGKDXSNZ-CQSZACIVSA-N
XLogP3.54
TPSA67.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-N-(5-methylsulfanylpyrimidin-2-yl)-N'-(5-pyrrol-1-yl-2-pyridinyl)propane-1,3-diamine?
The IUPAC name of (2R)-2-methyl-N-(5-methylsulfanylpyrimidin-2-yl)-N'-(5-pyrrol-1-yl-2-pyridinyl)propane-1,3-diamine (CID 159246276) is (2R)-2-methyl-N-(5-methylsulfanylpyrimidin-2-yl)-N'-(5-pyrrol-1-yl-2-pyridinyl)propane-1,3-diamine.
What is the SMILES notation for (2R)-2-methyl-N-(5-methylsulfanylpyrimidin-2-yl)-N'-(5-pyrrol-1-yl-2-pyridinyl)propane-1,3-diamine?
The canonical SMILES for (2R)-2-methyl-N-(5-methylsulfanylpyrimidin-2-yl)-N'-(5-pyrrol-1-yl-2-pyridinyl)propane-1,3-diamine is CSc1cnc(NC[C@H](C)CNc2ccc(-n3cccc3)cn2)nc1.
What is the InChIKey of (2R)-2-methyl-N-(5-methylsulfanylpyrimidin-2-yl)-N'-(5-pyrrol-1-yl-2-pyridinyl)propane-1,3-diamine?
The InChIKey is ZEWBERJGKDXSNZ-CQSZACIVSA-N. The full InChI is InChI=1S/C18H22N6S/c1-14(10-21-18-22-12-16(25-2)13-23-18)9-19-17-6-5-15(11-20-17)24-7-3-4-8-24/h3-8,11-14H,9-10H2,1-2H3,(H,19,20)(H,21,22,23)/t14-/m1/s1.
What are the key properties of (2R)-2-methyl-N-(5-methylsulfanylpyrimidin-2-yl)-N'-(5-pyrrol-1-yl-2-pyridinyl)propane-1,3-diamine?
(2R)-2-methyl-N-(5-methylsulfanylpyrimidin-2-yl)-N'-(5-pyrrol-1-yl-2-pyridinyl)propane-1,3-diamine has a molecular weight of 354.48 g/mol, XLogP of 3.54, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-N-(5-methylsulfanylpyrimidin-2-yl)-N'-(5-pyrrol-1-yl-2-pyridinyl)propane-1,3-diamine is sourced from PubChem (CID 159246276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).