6-amino-4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]pyridine-2-carbonitrile

C17H21N7O2S — CID 137405542

IUPAC6-amino-4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]pyridine-2-carbonitrile
SMILESC[C@@H]1COCCN1c1cc(N=S(C)(C)=O)nc(-c2cc(N)nc(C#N)c2)n1
InChIInChI=1S/C17H21N7O2S/c1-11-10-26-5-4-24(11)16-8-15(23-27(2,3)25)21-17(22-16)12-6-13(9-18)20-14(19)7-12/h6-8,11H,4-5,10H2,1-3H3,(H2,19,20)/t11-/m1/s1
InChIKeyCKQZFCNATYVQMB-LLVKDONJSA-N
MW387.47 g/mol
LogP1.58
Rot. Bonds3

About 6-amino-4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]pyridine-2-carbonitrile

6-amino-4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]pyridine-2-carbonitrile (PubChem CID 137405542) has the molecular formula C17H21N7O2S and a molecular weight of 387.47 g/mol. Its IUPAC name is 6-amino-4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name6-amino-4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]pyridine-2-carbonitrile
PubChem CID137405542
Molecular FormulaC17H21N7O2S
Molecular Weight387.47 g/mol
Exact Mass387.15
IUPAC Name6-amino-4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]pyridine-2-carbonitrile
SMILESC[C@@H]1COCCN1c1cc(N=S(C)(C)=O)nc(-c2cc(N)nc(C#N)c2)n1
InChIInChI=1S/C17H21N7O2S/c1-11-10-26-5-4-24(11)16-8-15(23-27(2,3)25)21-17(22-16)12-6-13(9-18)20-14(19)7-12/h6-8,11H,4-5,10H2,1-3H3,(H2,19,20)/t11-/m1/s1
InChIKeyCKQZFCNATYVQMB-LLVKDONJSA-N
XLogP1.58
TPSA130.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.47
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-amino-4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]pyridine-2-carbonitrile?
The IUPAC name of 6-amino-4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]pyridine-2-carbonitrile (CID 137405542) is 6-amino-4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]pyridine-2-carbonitrile.
What is the SMILES notation for 6-amino-4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]pyridine-2-carbonitrile?
The canonical SMILES for 6-amino-4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]pyridine-2-carbonitrile is C[C@@H]1COCCN1c1cc(N=S(C)(C)=O)nc(-c2cc(N)nc(C#N)c2)n1.
What is the InChIKey of 6-amino-4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]pyridine-2-carbonitrile?
The InChIKey is CKQZFCNATYVQMB-LLVKDONJSA-N. The full InChI is InChI=1S/C17H21N7O2S/c1-11-10-26-5-4-24(11)16-8-15(23-27(2,3)25)21-17(22-16)12-6-13(9-18)20-14(19)7-12/h6-8,11H,4-5,10H2,1-3H3,(H2,19,20)/t11-/m1/s1.
What are the key properties of 6-amino-4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]pyridine-2-carbonitrile?
6-amino-4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]pyridine-2-carbonitrile has a molecular weight of 387.47 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 137405542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).