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

C25H34N6O2S2 — CID 122491357

IUPAC2-[(1S)-1-[2-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]-5-propyl-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine
SMILESCCCc1sc(-c2ccc(OC)c(OCCN3CCCC3)c2)nc1[C@H](C)Sc1nc(N)cc(N)n1
InChIInChI=1S/C25H34N6O2S2/c1-4-7-20-23(16(2)34-25-28-21(26)15-22(27)29-25)30-24(35-20)17-8-9-18(32-3)19(14-17)33-13-12-31-10-5-6-11-31/h8-9,14-16H,4-7,10-13H2,1-3H3,(H4,26,27,28,29)/t16-/m0/s1
InChIKeyNTIRJDYSYAPQTE-INIZCTEOSA-N
MW514.72 g/mol
LogP5.05
Rot. Bonds11

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

2-[(1S)-1-[2-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]-5-propyl-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine (PubChem CID 122491357) has the molecular formula C25H34N6O2S2 and a molecular weight of 514.72 g/mol. Its IUPAC name is 2-[(1S)-1-[2-[4-methoxy-3-(2-pyrrolidin-1-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-pyrrolidin-1-ylethoxy)phenyl]-5-propyl-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine
PubChem CID122491357
Molecular FormulaC25H34N6O2S2
Molecular Weight514.72 g/mol
Exact Mass514.22
IUPAC Name2-[(1S)-1-[2-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]-5-propyl-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine
SMILESCCCc1sc(-c2ccc(OC)c(OCCN3CCCC3)c2)nc1[C@H](C)Sc1nc(N)cc(N)n1
InChIInChI=1S/C25H34N6O2S2/c1-4-7-20-23(16(2)34-25-28-21(26)15-22(27)29-25)30-24(35-20)17-8-9-18(32-3)19(14-17)33-13-12-31-10-5-6-11-31/h8-9,14-16H,4-7,10-13H2,1-3H3,(H4,26,27,28,29)/t16-/m0/s1
InChIKeyNTIRJDYSYAPQTE-INIZCTEOSA-N
XLogP5.05
TPSA112.41 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.72
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[2-[4-methoxy-3-(2-pyrrolidin-1-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-pyrrolidin-1-ylethoxy)phenyl]-5-propyl-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine (CID 122491357) is 2-[(1S)-1-[2-[4-methoxy-3-(2-pyrrolidin-1-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-pyrrolidin-1-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-pyrrolidin-1-ylethoxy)phenyl]-5-propyl-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine is CCCc1sc(-c2ccc(OC)c(OCCN3CCCC3)c2)nc1[C@H](C)Sc1nc(N)cc(N)n1.
What is the InChIKey of 2-[(1S)-1-[2-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]-5-propyl-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine?
The InChIKey is NTIRJDYSYAPQTE-INIZCTEOSA-N. The full InChI is InChI=1S/C25H34N6O2S2/c1-4-7-20-23(16(2)34-25-28-21(26)15-22(27)29-25)30-24(35-20)17-8-9-18(32-3)19(14-17)33-13-12-31-10-5-6-11-31/h8-9,14-16H,4-7,10-13H2,1-3H3,(H4,26,27,28,29)/t16-/m0/s1.
What are the key properties of 2-[(1S)-1-[2-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]-5-propyl-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine?
2-[(1S)-1-[2-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]-5-propyl-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine has a molecular weight of 514.72 g/mol, XLogP of 5.05, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[2-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]-5-propyl-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine is sourced from PubChem (CID 122491357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).