3-[[N-[2-(2-aminopyrimidin-5-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-S-methylsulfonimidoyl]methyl]-5-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenol

C32H41N11O5S2 — CID 137417672

IUPAC3-[[N-[2-(2-aminopyrimidin-5-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-S-methylsulfonimidoyl]methyl]-5-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenol
SMILESC[C@@H]1COCCN1c1cc(N=S(C)(C)=O)nc(-c2cc(O)cc(CS(C)(=O)=Nc3cc(N4CCOC[C@H]4C)nc(-c4cnc(N)nc4)n3)c2)n1
InChIInChI=1S/C32H41N11O5S2/c1-20-17-47-8-6-42(20)28-13-26(40-49(3,4)45)36-30(38-28)23-10-22(11-25(44)12-23)19-50(5,46)41-27-14-29(43-7-9-48-18-21(43)2)39-31(37-27)24-15-34-32(33)35-16-24/h10-16,20-21,44H,6-9,17-19H2,1-5H3,(H2,33,34,35)/t20-,21-,50?/m1/s1
InChIKeyBGXVSEMALVQZAJ-IRAQSXMOSA-N
MW723.89 g/mol
LogP3.42
Rot. Bonds8

About 3-[[N-[2-(2-aminopyrimidin-5-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-S-methylsulfonimidoyl]methyl]-5-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenol

3-[[N-[2-(2-aminopyrimidin-5-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-S-methylsulfonimidoyl]methyl]-5-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenol (PubChem CID 137417672) has the molecular formula C32H41N11O5S2 and a molecular weight of 723.89 g/mol. Its IUPAC name is 3-[[N-[2-(2-aminopyrimidin-5-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-S-methylsulfonimidoyl]methyl]-5-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenol.

Molecular Properties

Compound Name3-[[N-[2-(2-aminopyrimidin-5-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-S-methylsulfonimidoyl]methyl]-5-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenol
PubChem CID137417672
Molecular FormulaC32H41N11O5S2
Molecular Weight723.89 g/mol
Exact Mass723.27
IUPAC Name3-[[N-[2-(2-aminopyrimidin-5-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-S-methylsulfonimidoyl]methyl]-5-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenol
SMILESC[C@@H]1COCCN1c1cc(N=S(C)(C)=O)nc(-c2cc(O)cc(CS(C)(=O)=Nc3cc(N4CCOC[C@H]4C)nc(-c4cnc(N)nc4)n3)c2)n1
InChIInChI=1S/C32H41N11O5S2/c1-20-17-47-8-6-42(20)28-13-26(40-49(3,4)45)36-30(38-28)23-10-22(11-25(44)12-23)19-50(5,46)41-27-14-29(43-7-9-48-18-21(43)2)39-31(37-27)24-15-34-32(33)35-16-24/h10-16,20-21,44H,6-9,17-19H2,1-5H3,(H2,33,34,35)/t20-,21-,50?/m1/s1
InChIKeyBGXVSEMALVQZAJ-IRAQSXMOSA-N
XLogP3.42
TPSA207.39 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.89
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Analyze 3-[[N-[2-(2-aminopyrimidin-5-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-S-methylsulfonimidoyl]methyl]-5-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[N-[2-(2-aminopyrimidin-5-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-S-methylsulfonimidoyl]methyl]-5-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenol?
The IUPAC name of 3-[[N-[2-(2-aminopyrimidin-5-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-S-methylsulfonimidoyl]methyl]-5-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenol (CID 137417672) is 3-[[N-[2-(2-aminopyrimidin-5-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-S-methylsulfonimidoyl]methyl]-5-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenol.
What is the SMILES notation for 3-[[N-[2-(2-aminopyrimidin-5-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-S-methylsulfonimidoyl]methyl]-5-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenol?
The canonical SMILES for 3-[[N-[2-(2-aminopyrimidin-5-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-S-methylsulfonimidoyl]methyl]-5-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenol is C[C@@H]1COCCN1c1cc(N=S(C)(C)=O)nc(-c2cc(O)cc(CS(C)(=O)=Nc3cc(N4CCOC[C@H]4C)nc(-c4cnc(N)nc4)n3)c2)n1.
What is the InChIKey of 3-[[N-[2-(2-aminopyrimidin-5-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-S-methylsulfonimidoyl]methyl]-5-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenol?
The InChIKey is BGXVSEMALVQZAJ-IRAQSXMOSA-N. The full InChI is InChI=1S/C32H41N11O5S2/c1-20-17-47-8-6-42(20)28-13-26(40-49(3,4)45)36-30(38-28)23-10-22(11-25(44)12-23)19-50(5,46)41-27-14-29(43-7-9-48-18-21(43)2)39-31(37-27)24-15-34-32(33)35-16-24/h10-16,20-21,44H,6-9,17-19H2,1-5H3,(H2,33,34,35)/t20-,21-,50?/m1/s1.
What are the key properties of 3-[[N-[2-(2-aminopyrimidin-5-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-S-methylsulfonimidoyl]methyl]-5-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenol?
3-[[N-[2-(2-aminopyrimidin-5-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-S-methylsulfonimidoyl]methyl]-5-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenol has a molecular weight of 723.89 g/mol, XLogP of 3.42, 8 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[N-[2-(2-aminopyrimidin-5-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-S-methylsulfonimidoyl]methyl]-5-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenol is sourced from PubChem (CID 137417672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).