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

C25H34N6O3S2 — CID 122491361

IUPAC2-[(1S)-1-[2-[4-methoxy-3-(2-morpholin-4-ylethoxy)phenyl]-5-propyl-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine
SMILESCCCc1sc(-c2ccc(OC)c(OCCN3CCOCC3)c2)nc1[C@H](C)Sc1nc(N)cc(N)n1
InChIInChI=1S/C25H34N6O3S2/c1-4-5-20-23(16(2)35-25-28-21(26)15-22(27)29-25)30-24(36-20)17-6-7-18(32-3)19(14-17)34-13-10-31-8-11-33-12-9-31/h6-7,14-16H,4-5,8-13H2,1-3H3,(H4,26,27,28,29)/t16-/m0/s1
InChIKeyFIFLXMXRIHDTSI-INIZCTEOSA-N
MW530.72 g/mol
LogP4.29
Rot. Bonds11

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

2-[(1S)-1-[2-[4-methoxy-3-(2-morpholin-4-ylethoxy)phenyl]-5-propyl-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine (PubChem CID 122491361) has the molecular formula C25H34N6O3S2 and a molecular weight of 530.72 g/mol. Its IUPAC name is 2-[(1S)-1-[2-[4-methoxy-3-(2-morpholin-4-ylethoxy)phenyl]-5-propyl-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-[(1S)-1-[2-[4-methoxy-3-(2-morpholin-4-ylethoxy)phenyl]-5-propyl-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine
PubChem CID122491361
Molecular FormulaC25H34N6O3S2
Molecular Weight530.72 g/mol
Exact Mass530.21
IUPAC Name2-[(1S)-1-[2-[4-methoxy-3-(2-morpholin-4-ylethoxy)phenyl]-5-propyl-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine
SMILESCCCc1sc(-c2ccc(OC)c(OCCN3CCOCC3)c2)nc1[C@H](C)Sc1nc(N)cc(N)n1
InChIInChI=1S/C25H34N6O3S2/c1-4-5-20-23(16(2)35-25-28-21(26)15-22(27)29-25)30-24(36-20)17-6-7-18(32-3)19(14-17)34-13-10-31-8-11-33-12-9-31/h6-7,14-16H,4-5,8-13H2,1-3H3,(H4,26,27,28,29)/t16-/m0/s1
InChIKeyFIFLXMXRIHDTSI-INIZCTEOSA-N
XLogP4.29
TPSA121.64 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.72
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[2-[4-methoxy-3-(2-morpholin-4-ylethoxy)phenyl]-5-propyl-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine?
The IUPAC name of 2-[(1S)-1-[2-[4-methoxy-3-(2-morpholin-4-ylethoxy)phenyl]-5-propyl-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine (CID 122491361) is 2-[(1S)-1-[2-[4-methoxy-3-(2-morpholin-4-ylethoxy)phenyl]-5-propyl-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine.
What is the SMILES notation for 2-[(1S)-1-[2-[4-methoxy-3-(2-morpholin-4-ylethoxy)phenyl]-5-propyl-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine?
The canonical SMILES for 2-[(1S)-1-[2-[4-methoxy-3-(2-morpholin-4-ylethoxy)phenyl]-5-propyl-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine is CCCc1sc(-c2ccc(OC)c(OCCN3CCOCC3)c2)nc1[C@H](C)Sc1nc(N)cc(N)n1.
What is the InChIKey of 2-[(1S)-1-[2-[4-methoxy-3-(2-morpholin-4-ylethoxy)phenyl]-5-propyl-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine?
The InChIKey is FIFLXMXRIHDTSI-INIZCTEOSA-N. The full InChI is InChI=1S/C25H34N6O3S2/c1-4-5-20-23(16(2)35-25-28-21(26)15-22(27)29-25)30-24(36-20)17-6-7-18(32-3)19(14-17)34-13-10-31-8-11-33-12-9-31/h6-7,14-16H,4-5,8-13H2,1-3H3,(H4,26,27,28,29)/t16-/m0/s1.
What are the key properties of 2-[(1S)-1-[2-[4-methoxy-3-(2-morpholin-4-ylethoxy)phenyl]-5-propyl-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine?
2-[(1S)-1-[2-[4-methoxy-3-(2-morpholin-4-ylethoxy)phenyl]-5-propyl-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine has a molecular weight of 530.72 g/mol, XLogP of 4.29, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[2-[4-methoxy-3-(2-morpholin-4-ylethoxy)phenyl]-5-propyl-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine is sourced from PubChem (CID 122491361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).