2-[(1S)-1-[2-[3-[2-(azetidin-1-yl)ethoxy]-5-[[4-[2-[[4-[4-[(1S)-1-(4,6-diaminopyrimidin-2-yl)sulfanylethyl]-5-methyl-1,3-thiazol-2-yl]-2-pyridinyl]oxy]ethyl]piperazin-1-yl]methyl]-4-methoxyphenyl]-5-methyl-1,3-thiazol-4-yl]ethoxy]pyrimidine-4,6-diamine

C44H56N14O4S3 — CID 145138386

About 2-[(1S)-1-[2-[3-[2-(azetidin-1-yl)ethoxy]-5-[[4-[2-[[4-[4-[(1S)-1-(4,6-diaminopyrimidin-2-yl)sulfanylethyl]-5-methyl-1,3-thiazol-2-yl]-2-pyridinyl]oxy]ethyl]piperazin-1-yl]methyl]-4-methoxyphenyl]-5-methyl-1,3-thiazol-4-yl]ethoxy]pyrimidine-4,6-diamine

2-[(1S)-1-[2-[3-[2-(azetidin-1-yl)ethoxy]-5-[[4-[2-[[4-[4-[(1S)-1-(4,6-diaminopyrimidin-2-yl)sulfanylethyl]-5-methyl-1,3-thiazol-2-yl]-2-pyridinyl]oxy]ethyl]piperazin-1-yl]methyl]-4-methoxyphenyl]-5-methyl-1,3-thiazol-4-yl]ethoxy]pyrimidine-4,6-diamine (PubChem CID 145138386) has the molecular formula C44H56N14O4S3 and a molecular weight of 941.23 g/mol. Its IUPAC name is 2-[(1S)-1-[2-[3-[2-(azetidin-1-yl)ethoxy]-5-[[4-[2-[[4-[4-[(1S)-1-(4,6-diaminopyrimidin-2-yl)sulfanylethyl]-5-methyl-1,3-thiazol-2-yl]-2-pyridinyl]oxy]ethyl]piperazin-1-yl]methyl]-4-methoxyphenyl]-5-methyl-1,3-thiazol-4-yl]ethoxy]pyrimidine-4,6-diamine.

Molecular Properties

• Compound Name: 2-[(1S)-1-[2-[3-[2-(azetidin-1-yl)ethoxy]-5-[[4-[2-[[4-[4-[(1S)-1-(4,6-diaminopyrimidin-2-yl)sulfanylethyl]-5-methyl-1,3-thiazol-2-yl]-2-pyridinyl]oxy]ethyl]piperazin-1-yl]methyl]-4-methoxyphenyl]-5-methyl-1,3-thiazol-4-yl]ethoxy]pyrimidine-4,6-diamine
• PubChem CID: 145138386
• Molecular Formula: C44H56N14O4S3
• Molecular Weight: 941.23 g/mol
• Exact Mass: 940.38
• IUPAC Name: 2-[(1S)-1-[2-[3-[2-(azetidin-1-yl)ethoxy]-5-[[4-[2-[[4-[4-[(1S)-1-(4,6-diaminopyrimidin-2-yl)sulfanylethyl]-5-methyl-1,3-thiazol-2-yl]-2-pyridinyl]oxy]ethyl]piperazin-1-yl]methyl]-4-methoxyphenyl]-5-methyl-1,3-thiazol-4-yl]ethoxy]pyrimidine-4,6-diamine
• SMILES: COc1c(CN2CCN(CCOc3cc(-c4nc([C@H](C)Sc5nc(N)cc(N)n5)c(C)s4)ccn3)CC2)cc(-c2nc([C@H](C)Oc3nc(N)cc(N)n3)c(C)s2)cc1OCCN1CCC1
• InChI: InChI=1S/C44H56N14O4S3/c1-25(62-43-50-33(45)22-34(46)51-43)38-26(2)63-42(54-38)30-19-31(40(59-5)32(20-30)60-17-15-56-9-6-10-56)24-58-13-11-57(12-14-58)16-18-61-37-21-29(7-8-49-37)41-55-39(27(3)64-41)28(4)65-44-52-35(47)23-36(48)53-44/h7-8,19-23,25,28H,6,9-18,24H2,1-5H3,(H4,45,46,50,51)(H4,47,48,52,53)/t25-,28-/m0/s1
• InChIKey: NWELLCGNMSEOSV-LSYYVWMOSA-N
• XLogP: 6.14
• TPSA: 240.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 19
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	941.23
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[2-[3-[2-(azetidin-1-yl)ethoxy]-5-[[4-[2-[[4-[4-[(1S)-1-(4,6-diaminopyrimidin-2-yl)sulfanylethyl]-5-methyl-1,3-thiazol-2-yl]-2-pyridinyl]oxy]ethyl]piperazin-1-yl]methyl]-4-methoxyphenyl]-5-methyl-1,3-thiazol-4-yl]ethoxy]pyrimidine-4,6-diamine?

The IUPAC name of 2-[(1S)-1-[2-[3-[2-(azetidin-1-yl)ethoxy]-5-[[4-[2-[[4-[4-[(1S)-1-(4,6-diaminopyrimidin-2-yl)sulfanylethyl]-5-methyl-1,3-thiazol-2-yl]-2-pyridinyl]oxy]ethyl]piperazin-1-yl]methyl]-4-methoxyphenyl]-5-methyl-1,3-thiazol-4-yl]ethoxy]pyrimidine-4,6-diamine (CID 145138386) is 2-[(1S)-1-[2-[3-[2-(azetidin-1-yl)ethoxy]-5-[[4-[2-[[4-[4-[(1S)-1-(4,6-diaminopyrimidin-2-yl)sulfanylethyl]-5-methyl-1,3-thiazol-2-yl]-2-pyridinyl]oxy]ethyl]piperazin-1-yl]methyl]-4-methoxyphenyl]-5-methyl-1,3-thiazol-4-yl]ethoxy]pyrimidine-4,6-diamine.

What is the SMILES notation for 2-[(1S)-1-[2-[3-[2-(azetidin-1-yl)ethoxy]-5-[[4-[2-[[4-[4-[(1S)-1-(4,6-diaminopyrimidin-2-yl)sulfanylethyl]-5-methyl-1,3-thiazol-2-yl]-2-pyridinyl]oxy]ethyl]piperazin-1-yl]methyl]-4-methoxyphenyl]-5-methyl-1,3-thiazol-4-yl]ethoxy]pyrimidine-4,6-diamine?

The canonical SMILES for 2-[(1S)-1-[2-[3-[2-(azetidin-1-yl)ethoxy]-5-[[4-[2-[[4-[4-[(1S)-1-(4,6-diaminopyrimidin-2-yl)sulfanylethyl]-5-methyl-1,3-thiazol-2-yl]-2-pyridinyl]oxy]ethyl]piperazin-1-yl]methyl]-4-methoxyphenyl]-5-methyl-1,3-thiazol-4-yl]ethoxy]pyrimidine-4,6-diamine is COc1c(CN2CCN(CCOc3cc(-c4nc([C@H](C)Sc5nc(N)cc(N)n5)c(C)s4)ccn3)CC2)cc(-c2nc([C@H](C)Oc3nc(N)cc(N)n3)c(C)s2)cc1OCCN1CCC1.

What is the InChIKey of 2-[(1S)-1-[2-[3-[2-(azetidin-1-yl)ethoxy]-5-[[4-[2-[[4-[4-[(1S)-1-(4,6-diaminopyrimidin-2-yl)sulfanylethyl]-5-methyl-1,3-thiazol-2-yl]-2-pyridinyl]oxy]ethyl]piperazin-1-yl]methyl]-4-methoxyphenyl]-5-methyl-1,3-thiazol-4-yl]ethoxy]pyrimidine-4,6-diamine?

The InChIKey is NWELLCGNMSEOSV-LSYYVWMOSA-N. The full InChI is InChI=1S/C44H56N14O4S3/c1-25(62-43-50-33(45)22-34(46)51-43)38-26(2)63-42(54-38)30-19-31(40(59-5)32(20-30)60-17-15-56-9-6-10-56)24-58-13-11-57(12-14-58)16-18-61-37-21-29(7-8-49-37)41-55-39(27(3)64-41)28(4)65-44-52-35(47)23-36(48)53-44/h7-8,19-23,25,28H,6,9-18,24H2,1-5H3,(H4,45,46,50,51)(H4,47,48,52,53)/t25-,28-/m0/s1.

What are the key properties of 2-[(1S)-1-[2-[3-[2-(azetidin-1-yl)ethoxy]-5-[[4-[2-[[4-[4-[(1S)-1-(4,6-diaminopyrimidin-2-yl)sulfanylethyl]-5-methyl-1,3-thiazol-2-yl]-2-pyridinyl]oxy]ethyl]piperazin-1-yl]methyl]-4-methoxyphenyl]-5-methyl-1,3-thiazol-4-yl]ethoxy]pyrimidine-4,6-diamine?

2-[(1S)-1-[2-[3-[2-(azetidin-1-yl)ethoxy]-5-[[4-[2-[[4-[4-[(1S)-1-(4,6-diaminopyrimidin-2-yl)sulfanylethyl]-5-methyl-1,3-thiazol-2-yl]-2-pyridinyl]oxy]ethyl]piperazin-1-yl]methyl]-4-methoxyphenyl]-5-methyl-1,3-thiazol-4-yl]ethoxy]pyrimidine-4,6-diamine has a molecular weight of 941.23 g/mol, XLogP of 6.14, 19 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S)-1-[2-[3-[2-(azetidin-1-yl)ethoxy]-5-[[4-[2-[[4-[4-[(1S)-1-(4,6-diaminopyrimidin-2-yl)sulfanylethyl]-5-methyl-1,3-thiazol-2-yl]-2-pyridinyl]oxy]ethyl]piperazin-1-yl]methyl]-4-methoxyphenyl]-5-methyl-1,3-thiazol-4-yl]ethoxy]pyrimidine-4,6-diamine is sourced from PubChem (CID 145138386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).