6-amino-4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]pyridine-2-carboxamide;6-(tert-butylamino)-4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]pyridine-2-carboxamide;methane

C39H58N14O6S2 — CID 158620210

IUPAC6-amino-4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]pyridine-2-carboxamide;6-(tert-butylamino)-4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]pyridine-2-carboxamide;methane
SMILESC.C[C@@H]1COCCN1c1cc(N=S(C)(C)=O)nc(-c2cc(N)nc(C(N)=O)c2)n1.C[C@@H]1COCCN1c1cc(N=S(C)(C)=O)nc(-c2cc(NC(C)(C)C)nc(C(N)=O)c2)n1
InChIInChI=1S/C21H31N7O3S.C17H23N7O3S.CH4/c1-13-12-31-8-7-28(13)18-11-17(27-32(5,6)30)24-20(25-18)14-9-15(19(22)29)23-16(10-14)26-21(2,3)4;1-10-9-27-5-4-24(10)15-8-14(23-28(2,3)26)21-17(22-15)11-6-12(16(19)25)20-13(18)7-11;/h9-11,13H,7-8,12H2,1-6H3,(H2,22,29)(H,23,26);6-8,10H,4-5,9H2,1-3H3,(H2,18,20)(H2,19,25);1H4/t13-;10-;/m11./s1
InChIKeyHXXAXKOGZUXHLQ-VFQONQGVSA-N
MW883.12 g/mol
LogP3.87
Rot. Bonds9

About 6-amino-4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]pyridine-2-carboxamide;6-(tert-butylamino)-4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]pyridine-2-carboxamide;methane

6-amino-4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]pyridine-2-carboxamide;6-(tert-butylamino)-4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]pyridine-2-carboxamide;methane (PubChem CID 158620210) has the molecular formula C39H58N14O6S2 and a molecular weight of 883.12 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-carboxamide;6-(tert-butylamino)-4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]pyridine-2-carboxamide;methane.

Molecular Properties

Compound Name6-amino-4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]pyridine-2-carboxamide;6-(tert-butylamino)-4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]pyridine-2-carboxamide;methane
PubChem CID158620210
Molecular FormulaC39H58N14O6S2
Molecular Weight883.12 g/mol
Exact Mass882.41
IUPAC Name6-amino-4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]pyridine-2-carboxamide;6-(tert-butylamino)-4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]pyridine-2-carboxamide;methane
SMILESC.C[C@@H]1COCCN1c1cc(N=S(C)(C)=O)nc(-c2cc(N)nc(C(N)=O)c2)n1.C[C@@H]1COCCN1c1cc(N=S(C)(C)=O)nc(-c2cc(NC(C)(C)C)nc(C(N)=O)c2)n1
InChIInChI=1S/C21H31N7O3S.C17H23N7O3S.CH4/c1-13-12-31-8-7-28(13)18-11-17(27-32(5,6)30)24-20(25-18)14-9-15(19(22)29)23-16(10-14)26-21(2,3)4;1-10-9-27-5-4-24(10)15-8-14(23-28(2,3)26)21-17(22-15)11-6-12(16(19)25)20-13(18)7-11;/h9-11,13H,7-8,12H2,1-6H3,(H2,22,29)(H,23,26);6-8,10H,4-5,9H2,1-3H3,(H2,18,20)(H2,19,25);1H4/t13-;10-;/m11./s1
InChIKeyHXXAXKOGZUXHLQ-VFQONQGVSA-N
XLogP3.87
TPSA285.37 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds9
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500883.12
LogP ≤ 53.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Analyze 6-amino-4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]pyridine-2-carboxamide;6-(tert-butylamino)-4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]pyridine-2-carboxamide;methane with MolForge

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Related Compounds

US10392376, Example 112
CID 137405551
US10392376, Example 50
CID 137405570
US10392376, Example 49
CID 137405607
N-methyl-5-[6-(4-morpholin-4-ylpiperidin-1-yl)-2-pyridin-4-ylpyrimidin-4-yl]pyridine-2-carboxamide
CID 155539067
1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-(6-methylsulfonyl-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)phenyl]urea
CID 49763410
1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-(7-methylsulfonyl-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl)phenyl]urea
CID 49763917
6-amino-4-[4-[[dimethyl(oxo)-lambda6-sulfanylidene]amino]-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]-N-methylpyridine-2-carboxamide
CID 137405555
6-(tert-butylamino)-4-[4-[[dimethyl(oxo)-lambda6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]pyridine-2-carboxamide
CID 137405559
6-(Tert-butylamino)-4-[4-[[dimethyl(oxo)-lambda6-sulfanylidene]amino]-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]pyridine-2-carboxamide
CID 137405561
6-amino-4-[4-[[dimethyl(oxo)-lambda6-sulfanylidene]amino]-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]-N-ethylpyridine-2-carboxamide
CID 137405572
6-Amino-4-[4-[[dimethyl(oxo)-lambda6-sulfanylidene]amino]-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]pyridine-2-carboxamide
CID 137405608
6-(tert-butylamino)-4-[4-[[dimethyl(oxo)-lambda6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-ethylpyridine-2-carboxamide
CID 137405612

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-carboxamide;6-(tert-butylamino)-4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]pyridine-2-carboxamide;methane?
The IUPAC name of 6-amino-4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]pyridine-2-carboxamide;6-(tert-butylamino)-4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]pyridine-2-carboxamide;methane (CID 158620210) is 6-amino-4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]pyridine-2-carboxamide;6-(tert-butylamino)-4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]pyridine-2-carboxamide;methane.
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-carboxamide;6-(tert-butylamino)-4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]pyridine-2-carboxamide;methane?
The canonical SMILES for 6-amino-4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]pyridine-2-carboxamide;6-(tert-butylamino)-4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]pyridine-2-carboxamide;methane is C.C[C@@H]1COCCN1c1cc(N=S(C)(C)=O)nc(-c2cc(N)nc(C(N)=O)c2)n1.C[C@@H]1COCCN1c1cc(N=S(C)(C)=O)nc(-c2cc(NC(C)(C)C)nc(C(N)=O)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-carboxamide;6-(tert-butylamino)-4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]pyridine-2-carboxamide;methane?
The InChIKey is HXXAXKOGZUXHLQ-VFQONQGVSA-N. The full InChI is InChI=1S/C21H31N7O3S.C17H23N7O3S.CH4/c1-13-12-31-8-7-28(13)18-11-17(27-32(5,6)30)24-20(25-18)14-9-15(19(22)29)23-16(10-14)26-21(2,3)4;1-10-9-27-5-4-24(10)15-8-14(23-28(2,3)26)21-17(22-15)11-6-12(16(19)25)20-13(18)7-11;/h9-11,13H,7-8,12H2,1-6H3,(H2,22,29)(H,23,26);6-8,10H,4-5,9H2,1-3H3,(H2,18,20)(H2,19,25);1H4/t13-;10-;/m11./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-carboxamide;6-(tert-butylamino)-4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]pyridine-2-carboxamide;methane?
6-amino-4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]pyridine-2-carboxamide;6-(tert-butylamino)-4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]pyridine-2-carboxamide;methane has a molecular weight of 883.12 g/mol, XLogP of 3.87, 9 rotatable bonds, 4 hydrogen bond donors, and 18 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-carboxamide;6-(tert-butylamino)-4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]pyridine-2-carboxamide;methane is sourced from PubChem (CID 158620210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).