2-[(1R)-1-[2-[4-methoxy-3-(2-morpholin-4-ylethoxy)phenyl]-5-methyl-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine

C23H30N6O3S2 — CID 122491414

IUPAC2-[(1R)-1-[2-[4-methoxy-3-(2-morpholin-4-ylethoxy)phenyl]-5-methyl-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine
SMILESCOc1ccc(-c2nc([C@@H](C)Sc3nc(N)cc(N)n3)c(C)s2)cc1OCCN1CCOCC1
InChIInChI=1S/C23H30N6O3S2/c1-14-21(15(2)34-23-26-19(24)13-20(25)27-23)28-22(33-14)16-4-5-17(30-3)18(12-16)32-11-8-29-6-9-31-10-7-29/h4-5,12-13,15H,6-11H2,1-3H3,(H4,24,25,26,27)/t15-/m1/s1
InChIKeyMFVINMPRHHUSBW-OAHLLOKOSA-N
MW502.67 g/mol
LogP3.65
Rot. Bonds9

About 2-[(1R)-1-[2-[4-methoxy-3-(2-morpholin-4-ylethoxy)phenyl]-5-methyl-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine

2-[(1R)-1-[2-[4-methoxy-3-(2-morpholin-4-ylethoxy)phenyl]-5-methyl-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine (PubChem CID 122491414) has the molecular formula C23H30N6O3S2 and a molecular weight of 502.67 g/mol. Its IUPAC name is 2-[(1R)-1-[2-[4-methoxy-3-(2-morpholin-4-ylethoxy)phenyl]-5-methyl-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-[(1R)-1-[2-[4-methoxy-3-(2-morpholin-4-ylethoxy)phenyl]-5-methyl-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine
PubChem CID122491414
Molecular FormulaC23H30N6O3S2
Molecular Weight502.67 g/mol
Exact Mass502.18
IUPAC Name2-[(1R)-1-[2-[4-methoxy-3-(2-morpholin-4-ylethoxy)phenyl]-5-methyl-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine
SMILESCOc1ccc(-c2nc([C@@H](C)Sc3nc(N)cc(N)n3)c(C)s2)cc1OCCN1CCOCC1
InChIInChI=1S/C23H30N6O3S2/c1-14-21(15(2)34-23-26-19(24)13-20(25)27-23)28-22(33-14)16-4-5-17(30-3)18(12-16)32-11-8-29-6-9-31-10-7-29/h4-5,12-13,15H,6-11H2,1-3H3,(H4,24,25,26,27)/t15-/m1/s1
InChIKeyMFVINMPRHHUSBW-OAHLLOKOSA-N
XLogP3.65
TPSA121.64 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.67
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-[2-[4-methoxy-3-(2-morpholin-4-ylethoxy)phenyl]-5-methyl-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine?
The IUPAC name of 2-[(1R)-1-[2-[4-methoxy-3-(2-morpholin-4-ylethoxy)phenyl]-5-methyl-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine (CID 122491414) is 2-[(1R)-1-[2-[4-methoxy-3-(2-morpholin-4-ylethoxy)phenyl]-5-methyl-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine.
What is the SMILES notation for 2-[(1R)-1-[2-[4-methoxy-3-(2-morpholin-4-ylethoxy)phenyl]-5-methyl-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine?
The canonical SMILES for 2-[(1R)-1-[2-[4-methoxy-3-(2-morpholin-4-ylethoxy)phenyl]-5-methyl-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine is COc1ccc(-c2nc([C@@H](C)Sc3nc(N)cc(N)n3)c(C)s2)cc1OCCN1CCOCC1.
What is the InChIKey of 2-[(1R)-1-[2-[4-methoxy-3-(2-morpholin-4-ylethoxy)phenyl]-5-methyl-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine?
The InChIKey is MFVINMPRHHUSBW-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H30N6O3S2/c1-14-21(15(2)34-23-26-19(24)13-20(25)27-23)28-22(33-14)16-4-5-17(30-3)18(12-16)32-11-8-29-6-9-31-10-7-29/h4-5,12-13,15H,6-11H2,1-3H3,(H4,24,25,26,27)/t15-/m1/s1.
What are the key properties of 2-[(1R)-1-[2-[4-methoxy-3-(2-morpholin-4-ylethoxy)phenyl]-5-methyl-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine?
2-[(1R)-1-[2-[4-methoxy-3-(2-morpholin-4-ylethoxy)phenyl]-5-methyl-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine has a molecular weight of 502.67 g/mol, XLogP of 3.65, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-[2-[4-methoxy-3-(2-morpholin-4-ylethoxy)phenyl]-5-methyl-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine is sourced from PubChem (CID 122491414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).