2-[1-[2-[2-[2-(azetidin-1-yl)ethoxy]-4-pyridinyl]-5-methyl-1,3-thiazol-4-yl]ethylsulfanyl]pyrimidine-4,6-diamine;2-[1-[2-[4-methoxy-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-5-propyl-2,3-dihydro-1,3-thiazol-4-yl]ethylsulfanyl]pyrimidine-4,6-diamine

C46H64N14O3S4 — CID 145138398

IUPAC2-[1-[2-[2-[2-(azetidin-1-yl)ethoxy]-4-pyridinyl]-5-methyl-1,3-thiazol-4-yl]ethylsulfanyl]pyrimidine-4,6-diamine;2-[1-[2-[4-methoxy-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-5-propyl-2,3-dihydro-1,3-thiazol-4-yl]ethylsulfanyl]pyrimidine-4,6-diamine
SMILESCCCC1=C(C(C)Sc2nc(N)cc(N)n2)NC(c2ccc(OC)c(OCCN3CCN(C)CC3)c2)S1.Cc1sc(-c2ccnc(OCCN3CCC3)c2)nc1C(C)Sc1nc(N)cc(N)n1
InChIInChI=1S/C26H39N7O2S2.C20H25N7OS2/c1-5-6-21-24(17(2)36-26-29-22(27)16-23(28)30-26)31-25(37-21)18-7-8-19(34-4)20(15-18)35-14-13-33-11-9-32(3)10-12-33;1-12-18(13(2)30-20-24-15(21)11-16(22)25-20)26-19(29-12)14-4-5-23-17(10-14)28-9-8-27-6-3-7-27/h7-8,15-17,25,31H,5-6,9-14H2,1-4H3,(H4,27,28,29,30);4-5,10-11,13H,3,6-9H2,1-2H3,(H4,21,22,24,25)
InChIKeyFVASRBAZKXWFKK-UHFFFAOYSA-N
MW989.38 g/mol
LogP7.21
Rot. Bonds19

About 2-[1-[2-[2-[2-(azetidin-1-yl)ethoxy]-4-pyridinyl]-5-methyl-1,3-thiazol-4-yl]ethylsulfanyl]pyrimidine-4,6-diamine;2-[1-[2-[4-methoxy-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-5-propyl-2,3-dihydro-1,3-thiazol-4-yl]ethylsulfanyl]pyrimidine-4,6-diamine

2-[1-[2-[2-[2-(azetidin-1-yl)ethoxy]-4-pyridinyl]-5-methyl-1,3-thiazol-4-yl]ethylsulfanyl]pyrimidine-4,6-diamine;2-[1-[2-[4-methoxy-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-5-propyl-2,3-dihydro-1,3-thiazol-4-yl]ethylsulfanyl]pyrimidine-4,6-diamine (PubChem CID 145138398) has the molecular formula C46H64N14O3S4 and a molecular weight of 989.38 g/mol. Its IUPAC name is 2-[1-[2-[2-[2-(azetidin-1-yl)ethoxy]-4-pyridinyl]-5-methyl-1,3-thiazol-4-yl]ethylsulfanyl]pyrimidine-4,6-diamine;2-[1-[2-[4-methoxy-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-5-propyl-2,3-dihydro-1,3-thiazol-4-yl]ethylsulfanyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-[1-[2-[2-[2-(azetidin-1-yl)ethoxy]-4-pyridinyl]-5-methyl-1,3-thiazol-4-yl]ethylsulfanyl]pyrimidine-4,6-diamine;2-[1-[2-[4-methoxy-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-5-propyl-2,3-dihydro-1,3-thiazol-4-yl]ethylsulfanyl]pyrimidine-4,6-diamine
PubChem CID145138398
Molecular FormulaC46H64N14O3S4
Molecular Weight989.38 g/mol
Exact Mass988.42
IUPAC Name2-[1-[2-[2-[2-(azetidin-1-yl)ethoxy]-4-pyridinyl]-5-methyl-1,3-thiazol-4-yl]ethylsulfanyl]pyrimidine-4,6-diamine;2-[1-[2-[4-methoxy-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-5-propyl-2,3-dihydro-1,3-thiazol-4-yl]ethylsulfanyl]pyrimidine-4,6-diamine
SMILESCCCC1=C(C(C)Sc2nc(N)cc(N)n2)NC(c2ccc(OC)c(OCCN3CCN(C)CC3)c2)S1.Cc1sc(-c2ccnc(OCCN3CCC3)c2)nc1C(C)Sc1nc(N)cc(N)n1
InChIInChI=1S/C26H39N7O2S2.C20H25N7OS2/c1-5-6-21-24(17(2)36-26-29-22(27)16-23(28)30-26)31-25(37-21)18-7-8-19(34-4)20(15-18)35-14-13-33-11-9-32(3)10-12-33;1-12-18(13(2)30-20-24-15(21)11-16(22)25-20)26-19(29-12)14-4-5-23-17(10-14)28-9-8-27-6-3-7-27/h7-8,15-17,25,31H,5-6,9-14H2,1-4H3,(H4,27,28,29,30);4-5,10-11,13H,3,6-9H2,1-2H3,(H4,21,22,24,25)
InChIKeyFVASRBAZKXWFKK-UHFFFAOYSA-N
XLogP7.21
TPSA230.86 Ų
H-Bond Donors5
H-Bond Acceptors21
Rotatable Bonds19
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500989.38
LogP ≤ 57.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1021

Analyze 2-[1-[2-[2-[2-(azetidin-1-yl)ethoxy]-4-pyridinyl]-5-methyl-1,3-thiazol-4-yl]ethylsulfanyl]pyrimidine-4,6-diamine;2-[1-[2-[4-methoxy-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-5-propyl-2,3-dihydro-1,3-thiazol-4-yl]ethylsulfanyl]pyrimidine-4,6-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[5-[4-[(4-Aminopyrimidin-2-yl)sulfanylmethyl]-5-propyl-1,3-thiazol-2-yl]-2-methoxyphenoxy]ethanol
CID 60202392
1-[5-[4-[(4-Aminopyrimidin-2-yl)sulfanylmethyl]-5-propyl-1,3-thiazol-2-yl]-2-methoxyphenoxy]-2-methylpropan-2-ol
CID 117890332
Tre-515
CID 122491414
4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbothioamide
CID 44394845
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(1,3-thiazol-2-yl)-5-thiophen-3-ylpyrimidin-2-amine
CID 44522320
N-[(3,4-dimethoxyphenyl)methyl]-4-(1,3-thiazol-2-yl)-5-thiophen-3-ylpyrimidin-2-amine
CID 44522322
5-(3,4-dimethoxyphenyl)-N-(2-morpholin-4-ylethyl)-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-amine
CID 2532215
4-[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]-N-(1,3-thiazol-2-yl)piperazine-1-carbothioamide
CID 44394842
4-(9-Thia-1,5,7-triaza-fluoren-8-yl)-piperazine-1-carbothioic acid (benzo[1,3]dioxol-5-ylmethyl)-amide
CID 11419895
2-[[2-[3-(2-Fluoroethoxy)-4-methoxyphenyl]-5-methyl-1,3-thiazol-4-yl]methylsulfanyl]pyrimidin-4-amine
CID 60202389
2-[[2-[3-(2-Fluoroethoxy)-4-methoxyphenyl]-5-methyl-1,3-thiazol-4-yl]methoxy]pyrimidin-4-amine
CID 88950557
6-(azetidin-3-yloxy)-N-[2-fluoro-4-[[4-(2-methoxypyrimidin-5-yl)-1,3-thiazol-2-yl]oxy]phenyl]-7-methoxyquinazolin-4-amine
CID 157047084

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[2-[2-(azetidin-1-yl)ethoxy]-4-pyridinyl]-5-methyl-1,3-thiazol-4-yl]ethylsulfanyl]pyrimidine-4,6-diamine;2-[1-[2-[4-methoxy-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-5-propyl-2,3-dihydro-1,3-thiazol-4-yl]ethylsulfanyl]pyrimidine-4,6-diamine?
The IUPAC name of 2-[1-[2-[2-[2-(azetidin-1-yl)ethoxy]-4-pyridinyl]-5-methyl-1,3-thiazol-4-yl]ethylsulfanyl]pyrimidine-4,6-diamine;2-[1-[2-[4-methoxy-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-5-propyl-2,3-dihydro-1,3-thiazol-4-yl]ethylsulfanyl]pyrimidine-4,6-diamine (CID 145138398) is 2-[1-[2-[2-[2-(azetidin-1-yl)ethoxy]-4-pyridinyl]-5-methyl-1,3-thiazol-4-yl]ethylsulfanyl]pyrimidine-4,6-diamine;2-[1-[2-[4-methoxy-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-5-propyl-2,3-dihydro-1,3-thiazol-4-yl]ethylsulfanyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 2-[1-[2-[2-[2-(azetidin-1-yl)ethoxy]-4-pyridinyl]-5-methyl-1,3-thiazol-4-yl]ethylsulfanyl]pyrimidine-4,6-diamine;2-[1-[2-[4-methoxy-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-5-propyl-2,3-dihydro-1,3-thiazol-4-yl]ethylsulfanyl]pyrimidine-4,6-diamine?
The canonical SMILES for 2-[1-[2-[2-[2-(azetidin-1-yl)ethoxy]-4-pyridinyl]-5-methyl-1,3-thiazol-4-yl]ethylsulfanyl]pyrimidine-4,6-diamine;2-[1-[2-[4-methoxy-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-5-propyl-2,3-dihydro-1,3-thiazol-4-yl]ethylsulfanyl]pyrimidine-4,6-diamine is CCCC1=C(C(C)Sc2nc(N)cc(N)n2)NC(c2ccc(OC)c(OCCN3CCN(C)CC3)c2)S1.Cc1sc(-c2ccnc(OCCN3CCC3)c2)nc1C(C)Sc1nc(N)cc(N)n1.
What is the InChIKey of 2-[1-[2-[2-[2-(azetidin-1-yl)ethoxy]-4-pyridinyl]-5-methyl-1,3-thiazol-4-yl]ethylsulfanyl]pyrimidine-4,6-diamine;2-[1-[2-[4-methoxy-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-5-propyl-2,3-dihydro-1,3-thiazol-4-yl]ethylsulfanyl]pyrimidine-4,6-diamine?
The InChIKey is FVASRBAZKXWFKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N7O2S2.C20H25N7OS2/c1-5-6-21-24(17(2)36-26-29-22(27)16-23(28)30-26)31-25(37-21)18-7-8-19(34-4)20(15-18)35-14-13-33-11-9-32(3)10-12-33;1-12-18(13(2)30-20-24-15(21)11-16(22)25-20)26-19(29-12)14-4-5-23-17(10-14)28-9-8-27-6-3-7-27/h7-8,15-17,25,31H,5-6,9-14H2,1-4H3,(H4,27,28,29,30);4-5,10-11,13H,3,6-9H2,1-2H3,(H4,21,22,24,25).
What are the key properties of 2-[1-[2-[2-[2-(azetidin-1-yl)ethoxy]-4-pyridinyl]-5-methyl-1,3-thiazol-4-yl]ethylsulfanyl]pyrimidine-4,6-diamine;2-[1-[2-[4-methoxy-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-5-propyl-2,3-dihydro-1,3-thiazol-4-yl]ethylsulfanyl]pyrimidine-4,6-diamine?
2-[1-[2-[2-[2-(azetidin-1-yl)ethoxy]-4-pyridinyl]-5-methyl-1,3-thiazol-4-yl]ethylsulfanyl]pyrimidine-4,6-diamine;2-[1-[2-[4-methoxy-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-5-propyl-2,3-dihydro-1,3-thiazol-4-yl]ethylsulfanyl]pyrimidine-4,6-diamine has a molecular weight of 989.38 g/mol, XLogP of 7.21, 19 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[2-[2-(azetidin-1-yl)ethoxy]-4-pyridinyl]-5-methyl-1,3-thiazol-4-yl]ethylsulfanyl]pyrimidine-4,6-diamine;2-[1-[2-[4-methoxy-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-5-propyl-2,3-dihydro-1,3-thiazol-4-yl]ethylsulfanyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 145138398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).