2-[1-[2-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]-5-methyl-1,3-thiazol-4-yl]ethoxy]pyrimidine-4,6-diamine

C23H30N6O3S — CID 122491352

IUPAC2-[1-[2-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]-5-methyl-1,3-thiazol-4-yl]ethoxy]pyrimidine-4,6-diamine
SMILESCOc1ccc(-c2nc(C(C)Oc3nc(N)cc(N)n3)c(C)s2)cc1OCCN1CCCC1
InChIInChI=1S/C23H30N6O3S/c1-14(32-23-26-19(24)13-20(25)27-23)21-15(2)33-22(28-21)16-6-7-17(30-3)18(12-16)31-11-10-29-8-4-5-9-29/h6-7,12-14H,4-5,8-11H2,1-3H3,(H4,24,25,26,27)
InChIKeyVVQQPAOZPWPKBH-UHFFFAOYSA-N
MW470.60 g/mol
LogP3.70
Rot. Bonds9

About 2-[1-[2-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]-5-methyl-1,3-thiazol-4-yl]ethoxy]pyrimidine-4,6-diamine

2-[1-[2-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]-5-methyl-1,3-thiazol-4-yl]ethoxy]pyrimidine-4,6-diamine (PubChem CID 122491352) has the molecular formula C23H30N6O3S and a molecular weight of 470.60 g/mol. Its IUPAC name is 2-[1-[2-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]-5-methyl-1,3-thiazol-4-yl]ethoxy]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-[1-[2-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]-5-methyl-1,3-thiazol-4-yl]ethoxy]pyrimidine-4,6-diamine
PubChem CID122491352
Molecular FormulaC23H30N6O3S
Molecular Weight470.60 g/mol
Exact Mass470.21
IUPAC Name2-[1-[2-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]-5-methyl-1,3-thiazol-4-yl]ethoxy]pyrimidine-4,6-diamine
SMILESCOc1ccc(-c2nc(C(C)Oc3nc(N)cc(N)n3)c(C)s2)cc1OCCN1CCCC1
InChIInChI=1S/C23H30N6O3S/c1-14(32-23-26-19(24)13-20(25)27-23)21-15(2)33-22(28-21)16-6-7-17(30-3)18(12-16)31-11-10-29-8-4-5-9-29/h6-7,12-14H,4-5,8-11H2,1-3H3,(H4,24,25,26,27)
InChIKeyVVQQPAOZPWPKBH-UHFFFAOYSA-N
XLogP3.70
TPSA121.64 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.60
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]-5-methyl-1,3-thiazol-4-yl]ethoxy]pyrimidine-4,6-diamine?
The IUPAC name of 2-[1-[2-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]-5-methyl-1,3-thiazol-4-yl]ethoxy]pyrimidine-4,6-diamine (CID 122491352) is 2-[1-[2-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]-5-methyl-1,3-thiazol-4-yl]ethoxy]pyrimidine-4,6-diamine.
What is the SMILES notation for 2-[1-[2-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]-5-methyl-1,3-thiazol-4-yl]ethoxy]pyrimidine-4,6-diamine?
The canonical SMILES for 2-[1-[2-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]-5-methyl-1,3-thiazol-4-yl]ethoxy]pyrimidine-4,6-diamine is COc1ccc(-c2nc(C(C)Oc3nc(N)cc(N)n3)c(C)s2)cc1OCCN1CCCC1.
What is the InChIKey of 2-[1-[2-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]-5-methyl-1,3-thiazol-4-yl]ethoxy]pyrimidine-4,6-diamine?
The InChIKey is VVQQPAOZPWPKBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O3S/c1-14(32-23-26-19(24)13-20(25)27-23)21-15(2)33-22(28-21)16-6-7-17(30-3)18(12-16)31-11-10-29-8-4-5-9-29/h6-7,12-14H,4-5,8-11H2,1-3H3,(H4,24,25,26,27).
What are the key properties of 2-[1-[2-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]-5-methyl-1,3-thiazol-4-yl]ethoxy]pyrimidine-4,6-diamine?
2-[1-[2-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]-5-methyl-1,3-thiazol-4-yl]ethoxy]pyrimidine-4,6-diamine has a molecular weight of 470.60 g/mol, XLogP of 3.70, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]-5-methyl-1,3-thiazol-4-yl]ethoxy]pyrimidine-4,6-diamine is sourced from PubChem (CID 122491352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).