4-[4-[(cyclopropyl-methyl-oxo-λ6-sulfanylidene)amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-6-methoxypyridin-2-amine

C19H26N6O3S — CID 137417787

IUPAC4-[4-[(cyclopropyl-methyl-oxo-λ6-sulfanylidene)amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-6-methoxypyridin-2-amine
SMILESCOc1cc(-c2nc(N=[S@](C)(=O)C3CC3)cc(N3CCOC[C@H]3C)n2)cc(N)n1
InChIInChI=1S/C19H26N6O3S/c1-12-11-28-7-6-25(12)17-10-16(24-29(3,26)14-4-5-14)22-19(23-17)13-8-15(20)21-18(9-13)27-2/h8-10,12,14H,4-7,11H2,1-3H3,(H2,20,21)/t12-,29-/m1/s1
InChIKeyWZPUINHNJNRFBN-XETJZTBLSA-N
MW418.52 g/mol
LogP2.25
Rot. Bonds5

About 4-[4-[(cyclopropyl-methyl-oxo-λ6-sulfanylidene)amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-6-methoxypyridin-2-amine

4-[4-[(cyclopropyl-methyl-oxo-λ6-sulfanylidene)amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-6-methoxypyridin-2-amine (PubChem CID 137417787) has the molecular formula C19H26N6O3S and a molecular weight of 418.52 g/mol. Its IUPAC name is 4-[4-[(cyclopropyl-methyl-oxo-λ6-sulfanylidene)amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-6-methoxypyridin-2-amine.

Molecular Properties

Compound Name4-[4-[(cyclopropyl-methyl-oxo-λ6-sulfanylidene)amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-6-methoxypyridin-2-amine
PubChem CID137417787
Molecular FormulaC19H26N6O3S
Molecular Weight418.52 g/mol
Exact Mass418.18
IUPAC Name4-[4-[(cyclopropyl-methyl-oxo-λ6-sulfanylidene)amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-6-methoxypyridin-2-amine
SMILESCOc1cc(-c2nc(N=[S@](C)(=O)C3CC3)cc(N3CCOC[C@H]3C)n2)cc(N)n1
InChIInChI=1S/C19H26N6O3S/c1-12-11-28-7-6-25(12)17-10-16(24-29(3,26)14-4-5-14)22-19(23-17)13-8-15(20)21-18(9-13)27-2/h8-10,12,14H,4-7,11H2,1-3H3,(H2,20,21)/t12-,29-/m1/s1
InChIKeyWZPUINHNJNRFBN-XETJZTBLSA-N
XLogP2.25
TPSA115.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(cyclopropyl-methyl-oxo-λ6-sulfanylidene)amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-6-methoxypyridin-2-amine?
The IUPAC name of 4-[4-[(cyclopropyl-methyl-oxo-λ6-sulfanylidene)amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-6-methoxypyridin-2-amine (CID 137417787) is 4-[4-[(cyclopropyl-methyl-oxo-λ6-sulfanylidene)amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-6-methoxypyridin-2-amine.
What is the SMILES notation for 4-[4-[(cyclopropyl-methyl-oxo-λ6-sulfanylidene)amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-6-methoxypyridin-2-amine?
The canonical SMILES for 4-[4-[(cyclopropyl-methyl-oxo-λ6-sulfanylidene)amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-6-methoxypyridin-2-amine is COc1cc(-c2nc(N=[S@](C)(=O)C3CC3)cc(N3CCOC[C@H]3C)n2)cc(N)n1.
What is the InChIKey of 4-[4-[(cyclopropyl-methyl-oxo-λ6-sulfanylidene)amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-6-methoxypyridin-2-amine?
The InChIKey is WZPUINHNJNRFBN-XETJZTBLSA-N. The full InChI is InChI=1S/C19H26N6O3S/c1-12-11-28-7-6-25(12)17-10-16(24-29(3,26)14-4-5-14)22-19(23-17)13-8-15(20)21-18(9-13)27-2/h8-10,12,14H,4-7,11H2,1-3H3,(H2,20,21)/t12-,29-/m1/s1.
What are the key properties of 4-[4-[(cyclopropyl-methyl-oxo-λ6-sulfanylidene)amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-6-methoxypyridin-2-amine?
4-[4-[(cyclopropyl-methyl-oxo-λ6-sulfanylidene)amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-6-methoxypyridin-2-amine has a molecular weight of 418.52 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(cyclopropyl-methyl-oxo-λ6-sulfanylidene)amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-6-methoxypyridin-2-amine is sourced from PubChem (CID 137417787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).