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

C17H23N7O2S — CID 155658783

IUPAC4-[4-[(cyclopropyl-methyl-oxo-λ6-sulfanylidene)amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]pyrimidin-2-amine
SMILESC[C@@H]1COCCN1c1cc(N=[S@](C)(=O)C2CC2)nc(-c2ccnc(N)n2)n1
InChIInChI=1S/C17H23N7O2S/c1-11-10-26-8-7-24(11)15-9-14(23-27(2,25)12-3-4-12)21-16(22-15)13-5-6-19-17(18)20-13/h5-6,9,11-12H,3-4,7-8,10H2,1-2H3,(H2,18,19,20)/t11-,27-/m1/s1
InChIKeyLTTPIOZJEATDLT-DQQVXTMASA-N
MW389.49 g/mol
LogP1.63
Rot. Bonds4

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

4-[4-[(cyclopropyl-methyl-oxo-λ6-sulfanylidene)amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]pyrimidin-2-amine (PubChem CID 155658783) has the molecular formula C17H23N7O2S and a molecular weight of 389.49 g/mol. Its IUPAC name is 4-[4-[(cyclopropyl-methyl-oxo-λ6-sulfanylidene)amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[4-[(cyclopropyl-methyl-oxo-λ6-sulfanylidene)amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]pyrimidin-2-amine
PubChem CID155658783
Molecular FormulaC17H23N7O2S
Molecular Weight389.49 g/mol
Exact Mass389.16
IUPAC Name4-[4-[(cyclopropyl-methyl-oxo-λ6-sulfanylidene)amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]pyrimidin-2-amine
SMILESC[C@@H]1COCCN1c1cc(N=[S@](C)(=O)C2CC2)nc(-c2ccnc(N)n2)n1
InChIInChI=1S/C17H23N7O2S/c1-11-10-26-8-7-24(11)15-9-14(23-27(2,25)12-3-4-12)21-16(22-15)13-5-6-19-17(18)20-13/h5-6,9,11-12H,3-4,7-8,10H2,1-2H3,(H2,18,19,20)/t11-,27-/m1/s1
InChIKeyLTTPIOZJEATDLT-DQQVXTMASA-N
XLogP1.63
TPSA119.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.49
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

4-[4-[(3R)-3-methylmorpholin-4-yl]-6-[[methyl-(oxetan-3-yl)-oxo-λ6-sulfanylidene]amino]pyrimidin-2-yl]pyridin-2-amine
CID 137417679
6-chloro-4-[4-[(3R)-3-methylmorpholin-4-yl]-6-[[methyl-(oxetan-3-yl)-oxo-λ6-sulfanylidene]amino]pyrimidin-2-yl]pyridin-2-amine
CID 137417788
6-amino-4-[4-[(3R)-3-methylmorpholin-4-yl]-6-[[methyl-(oxetan-3-yl)-oxo-λ6-sulfanylidene]amino]pyrimidin-2-yl]pyridine-2-carbaldehyde
CID 137422297
cyclopropyl-[2-[2-methoxy-6-[2-(4-methoxyphenyl)ethyl]-4-pyridinyl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-oxo-λ6-sulfane
CID 159010925
[2-(benzimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-cyclopropyl-methyl-oxo-λ6-sulfane
CID 137405601
1-[4-[S-methyl-N-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]sulfonimidoyl]piperidin-1-yl]propan-1-one
CID 137417786
6-cyclopropyl-4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]pyridin-2-amine
CID 137417699
dimethyl-[6-(3-methylmorpholin-4-yl)-2-(1H-pyrazolo[3,4-b]pyridin-4-yl)pyrimidin-4-yl]imino-oxo-λ6-sulfane
CID 174205306
4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-[(4-methoxyphenyl)methyl]pyridin-2-amine
CID 137417888
dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-[2-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-7-yl]pyrimidin-4-yl]imino-oxo-λ6-sulfane
CID 137417745
4-[4-(2-cyclopropylsulfonylpropan-2-yl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]aniline
CID 59380128
[2-(1H-indol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane
CID 137417929

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]pyrimidin-2-amine?
The IUPAC name of 4-[4-[(cyclopropyl-methyl-oxo-λ6-sulfanylidene)amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]pyrimidin-2-amine (CID 155658783) is 4-[4-[(cyclopropyl-methyl-oxo-λ6-sulfanylidene)amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]pyrimidin-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]pyrimidin-2-amine?
The canonical SMILES for 4-[4-[(cyclopropyl-methyl-oxo-λ6-sulfanylidene)amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]pyrimidin-2-amine is C[C@@H]1COCCN1c1cc(N=[S@](C)(=O)C2CC2)nc(-c2ccnc(N)n2)n1.
What is the InChIKey of 4-[4-[(cyclopropyl-methyl-oxo-λ6-sulfanylidene)amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]pyrimidin-2-amine?
The InChIKey is LTTPIOZJEATDLT-DQQVXTMASA-N. The full InChI is InChI=1S/C17H23N7O2S/c1-11-10-26-8-7-24(11)15-9-14(23-27(2,25)12-3-4-12)21-16(22-15)13-5-6-19-17(18)20-13/h5-6,9,11-12H,3-4,7-8,10H2,1-2H3,(H2,18,19,20)/t11-,27-/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]pyrimidin-2-amine?
4-[4-[(cyclopropyl-methyl-oxo-λ6-sulfanylidene)amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]pyrimidin-2-amine has a molecular weight of 389.49 g/mol, XLogP of 1.63, 4 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]pyrimidin-2-amine is sourced from PubChem (CID 155658783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).