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

C23H35N7O3S — CID 137405613

IUPAC6-(tert-butylamino)-4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]-N-ethylpyridine-2-carboxamide
SMILESCCNC(=O)c1cc(-c2nc(N=S(C)(C)=O)cc(N3CCOCC3C)n2)cc(NC(C)(C)C)n1
InChIInChI=1S/C23H35N7O3S/c1-8-24-22(31)17-11-16(12-18(25-17)28-23(3,4)5)21-26-19(29-34(6,7)32)13-20(27-21)30-9-10-33-14-15(30)2/h11-13,15H,8-10,14H2,1-7H3,(H,24,31)(H,25,28)
InChIKeyFFGPZRRNQZKBPF-UHFFFAOYSA-N
MW489.65 g/mol
LogP3.08
Rot. Bonds6

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

6-(tert-butylamino)-4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]-N-ethylpyridine-2-carboxamide (PubChem CID 137405613) has the molecular formula C23H35N7O3S and a molecular weight of 489.65 g/mol. Its IUPAC name is 6-(tert-butylamino)-4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]-N-ethylpyridine-2-carboxamide.

Molecular Properties

Compound Name6-(tert-butylamino)-4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]-N-ethylpyridine-2-carboxamide
PubChem CID137405613
Molecular FormulaC23H35N7O3S
Molecular Weight489.65 g/mol
Exact Mass489.25
IUPAC Name6-(tert-butylamino)-4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]-N-ethylpyridine-2-carboxamide
SMILESCCNC(=O)c1cc(-c2nc(N=S(C)(C)=O)cc(N3CCOCC3C)n2)cc(NC(C)(C)C)n1
InChIInChI=1S/C23H35N7O3S/c1-8-24-22(31)17-11-16(12-18(25-17)28-23(3,4)5)21-26-19(29-34(6,7)32)13-20(27-21)30-9-10-33-14-15(30)2/h11-13,15H,8-10,14H2,1-7H3,(H,24,31)(H,25,28)
InChIKeyFFGPZRRNQZKBPF-UHFFFAOYSA-N
XLogP3.08
TPSA121.70 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.65
LogP ≤ 53.08
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-(3-methylmorpholin-4-yl)pyrimidin-2-yl]-N-ethylpyridine-2-carboxamide?
The IUPAC name of 6-(tert-butylamino)-4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]-N-ethylpyridine-2-carboxamide (CID 137405613) is 6-(tert-butylamino)-4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]-N-ethylpyridine-2-carboxamide.
What is the SMILES notation for 6-(tert-butylamino)-4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]-N-ethylpyridine-2-carboxamide?
The canonical SMILES for 6-(tert-butylamino)-4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]-N-ethylpyridine-2-carboxamide is CCNC(=O)c1cc(-c2nc(N=S(C)(C)=O)cc(N3CCOCC3C)n2)cc(NC(C)(C)C)n1.
What is the InChIKey of 6-(tert-butylamino)-4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]-N-ethylpyridine-2-carboxamide?
The InChIKey is FFGPZRRNQZKBPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N7O3S/c1-8-24-22(31)17-11-16(12-18(25-17)28-23(3,4)5)21-26-19(29-34(6,7)32)13-20(27-21)30-9-10-33-14-15(30)2/h11-13,15H,8-10,14H2,1-7H3,(H,24,31)(H,25,28).
What are the key properties of 6-(tert-butylamino)-4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]-N-ethylpyridine-2-carboxamide?
6-(tert-butylamino)-4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]-N-ethylpyridine-2-carboxamide has a molecular weight of 489.65 g/mol, XLogP of 3.08, 6 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-(3-methylmorpholin-4-yl)pyrimidin-2-yl]-N-ethylpyridine-2-carboxamide is sourced from PubChem (CID 137405613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).