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

C21H31N7O3S — CID 137405559

IUPAC6-(tert-butylamino)-4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]pyridine-2-carboxamide
SMILESC[C@@H]1COCCN1c1cc(N=S(C)(C)=O)nc(-c2cc(NC(C)(C)C)nc(C(N)=O)c2)n1
InChIInChI=1S/C21H31N7O3S/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/h9-11,13H,7-8,12H2,1-6H3,(H2,22,29)(H,23,26)/t13-/m1/s1
InChIKeyRHKHPAOYUAAPDD-CYBMUJFWSA-N
MW461.59 g/mol
LogP2.43
Rot. Bonds5

About 6-(tert-butylamino)-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 (PubChem CID 137405559) has the molecular formula C21H31N7O3S and a molecular weight of 461.59 g/mol. Its IUPAC name is 6-(tert-butylamino)-4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name6-(tert-butylamino)-4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]pyridine-2-carboxamide
PubChem CID137405559
Molecular FormulaC21H31N7O3S
Molecular Weight461.59 g/mol
Exact Mass461.22
IUPAC Name6-(tert-butylamino)-4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]pyridine-2-carboxamide
SMILESC[C@@H]1COCCN1c1cc(N=S(C)(C)=O)nc(-c2cc(NC(C)(C)C)nc(C(N)=O)c2)n1
InChIInChI=1S/C21H31N7O3S/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/h9-11,13H,7-8,12H2,1-6H3,(H2,22,29)(H,23,26)/t13-/m1/s1
InChIKeyRHKHPAOYUAAPDD-CYBMUJFWSA-N
XLogP2.43
TPSA135.69 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.59
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-(tert-butylamino)-4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]pyridine-2-carboxamide?
The IUPAC name of 6-(tert-butylamino)-4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]pyridine-2-carboxamide (CID 137405559) is 6-(tert-butylamino)-4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]pyridine-2-carboxamide.
What is the SMILES notation for 6-(tert-butylamino)-4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]pyridine-2-carboxamide?
The canonical SMILES for 6-(tert-butylamino)-4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]pyridine-2-carboxamide is 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-(tert-butylamino)-4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]pyridine-2-carboxamide?
The InChIKey is RHKHPAOYUAAPDD-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H31N7O3S/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/h9-11,13H,7-8,12H2,1-6H3,(H2,22,29)(H,23,26)/t13-/m1/s1.
What are the key properties of 6-(tert-butylamino)-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 has a molecular weight of 461.59 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(tert-butylamino)-4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]pyridine-2-carboxamide is sourced from PubChem (CID 137405559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).