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

C24H32N6O3S — CID 122491353

IUPAC2-[(1S)-1-[2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-5-methyl-1,3-thiazol-4-yl]ethoxy]pyrimidine-4,6-diamine
SMILESCOc1ccc(-c2nc([C@H](C)Oc3nc(N)cc(N)n3)c(C)s2)cc1OCCN1CCCCC1
InChIInChI=1S/C24H32N6O3S/c1-15(33-24-27-20(25)14-21(26)28-24)22-16(2)34-23(29-22)17-7-8-18(31-3)19(13-17)32-12-11-30-9-5-4-6-10-30/h7-8,13-15H,4-6,9-12H2,1-3H3,(H4,25,26,27,28)/t15-/m0/s1
InChIKeyPQHBTTZAKFYLNV-HNNXBMFYSA-N
MW484.63 g/mol
LogP4.09
Rot. Bonds9

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

2-[(1S)-1-[2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-5-methyl-1,3-thiazol-4-yl]ethoxy]pyrimidine-4,6-diamine (PubChem CID 122491353) has the molecular formula C24H32N6O3S and a molecular weight of 484.63 g/mol. Its IUPAC name is 2-[(1S)-1-[2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-5-methyl-1,3-thiazol-4-yl]ethoxy]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-[(1S)-1-[2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-5-methyl-1,3-thiazol-4-yl]ethoxy]pyrimidine-4,6-diamine
PubChem CID122491353
Molecular FormulaC24H32N6O3S
Molecular Weight484.63 g/mol
Exact Mass484.23
IUPAC Name2-[(1S)-1-[2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-5-methyl-1,3-thiazol-4-yl]ethoxy]pyrimidine-4,6-diamine
SMILESCOc1ccc(-c2nc([C@H](C)Oc3nc(N)cc(N)n3)c(C)s2)cc1OCCN1CCCCC1
InChIInChI=1S/C24H32N6O3S/c1-15(33-24-27-20(25)14-21(26)28-24)22-16(2)34-23(29-22)17-7-8-18(31-3)19(13-17)32-12-11-30-9-5-4-6-10-30/h7-8,13-15H,4-6,9-12H2,1-3H3,(H4,25,26,27,28)/t15-/m0/s1
InChIKeyPQHBTTZAKFYLNV-HNNXBMFYSA-N
XLogP4.09
TPSA121.64 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.63
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-5-methyl-1,3-thiazol-4-yl]ethoxy]pyrimidine-4,6-diamine?
The IUPAC name of 2-[(1S)-1-[2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-5-methyl-1,3-thiazol-4-yl]ethoxy]pyrimidine-4,6-diamine (CID 122491353) is 2-[(1S)-1-[2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-5-methyl-1,3-thiazol-4-yl]ethoxy]pyrimidine-4,6-diamine.
What is the SMILES notation for 2-[(1S)-1-[2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-5-methyl-1,3-thiazol-4-yl]ethoxy]pyrimidine-4,6-diamine?
The canonical SMILES for 2-[(1S)-1-[2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-5-methyl-1,3-thiazol-4-yl]ethoxy]pyrimidine-4,6-diamine is COc1ccc(-c2nc([C@H](C)Oc3nc(N)cc(N)n3)c(C)s2)cc1OCCN1CCCCC1.
What is the InChIKey of 2-[(1S)-1-[2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-5-methyl-1,3-thiazol-4-yl]ethoxy]pyrimidine-4,6-diamine?
The InChIKey is PQHBTTZAKFYLNV-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H32N6O3S/c1-15(33-24-27-20(25)14-21(26)28-24)22-16(2)34-23(29-22)17-7-8-18(31-3)19(13-17)32-12-11-30-9-5-4-6-10-30/h7-8,13-15H,4-6,9-12H2,1-3H3,(H4,25,26,27,28)/t15-/m0/s1.
What are the key properties of 2-[(1S)-1-[2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-5-methyl-1,3-thiazol-4-yl]ethoxy]pyrimidine-4,6-diamine?
2-[(1S)-1-[2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-5-methyl-1,3-thiazol-4-yl]ethoxy]pyrimidine-4,6-diamine has a molecular weight of 484.63 g/mol, XLogP of 4.09, 9 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-piperidin-1-ylethoxy)phenyl]-5-methyl-1,3-thiazol-4-yl]ethoxy]pyrimidine-4,6-diamine is sourced from PubChem (CID 122491353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).