2-[1-[5-methyl-2-[2-(2-piperazin-1-ylethoxy)-4-pyridinyl]-1,3-thiazol-4-yl]ethylsulfanyl]pyrimidine-4,6-diamine

C21H28N8OS2 — CID 122491366

IUPAC2-[1-[5-methyl-2-[2-(2-piperazin-1-ylethoxy)-4-pyridinyl]-1,3-thiazol-4-yl]ethylsulfanyl]pyrimidine-4,6-diamine
SMILESCc1sc(-c2ccnc(OCCN3CCNCC3)c2)nc1C(C)Sc1nc(N)cc(N)n1
InChIInChI=1S/C21H28N8OS2/c1-13-19(14(2)32-21-26-16(22)12-17(23)27-21)28-20(31-13)15-3-4-25-18(11-15)30-10-9-29-7-5-24-6-8-29/h3-4,11-12,14,24H,5-10H2,1-2H3,(H4,22,23,26,27)
InChIKeyNBKHVMOVJXBJPZ-UHFFFAOYSA-N
MW472.64 g/mol
LogP2.61
Rot. Bonds8

About 2-[1-[5-methyl-2-[2-(2-piperazin-1-ylethoxy)-4-pyridinyl]-1,3-thiazol-4-yl]ethylsulfanyl]pyrimidine-4,6-diamine

2-[1-[5-methyl-2-[2-(2-piperazin-1-ylethoxy)-4-pyridinyl]-1,3-thiazol-4-yl]ethylsulfanyl]pyrimidine-4,6-diamine (PubChem CID 122491366) has the molecular formula C21H28N8OS2 and a molecular weight of 472.64 g/mol. Its IUPAC name is 2-[1-[5-methyl-2-[2-(2-piperazin-1-ylethoxy)-4-pyridinyl]-1,3-thiazol-4-yl]ethylsulfanyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-[1-[5-methyl-2-[2-(2-piperazin-1-ylethoxy)-4-pyridinyl]-1,3-thiazol-4-yl]ethylsulfanyl]pyrimidine-4,6-diamine
PubChem CID122491366
Molecular FormulaC21H28N8OS2
Molecular Weight472.64 g/mol
Exact Mass472.18
IUPAC Name2-[1-[5-methyl-2-[2-(2-piperazin-1-ylethoxy)-4-pyridinyl]-1,3-thiazol-4-yl]ethylsulfanyl]pyrimidine-4,6-diamine
SMILESCc1sc(-c2ccnc(OCCN3CCNCC3)c2)nc1C(C)Sc1nc(N)cc(N)n1
InChIInChI=1S/C21H28N8OS2/c1-13-19(14(2)32-21-26-16(22)12-17(23)27-21)28-20(31-13)15-3-4-25-18(11-15)30-10-9-29-7-5-24-6-8-29/h3-4,11-12,14,24H,5-10H2,1-2H3,(H4,22,23,26,27)
InChIKeyNBKHVMOVJXBJPZ-UHFFFAOYSA-N
XLogP2.61
TPSA128.10 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.64
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[5-methyl-2-[2-(2-piperazin-1-ylethoxy)-4-pyridinyl]-1,3-thiazol-4-yl]ethylsulfanyl]pyrimidine-4,6-diamine?
The IUPAC name of 2-[1-[5-methyl-2-[2-(2-piperazin-1-ylethoxy)-4-pyridinyl]-1,3-thiazol-4-yl]ethylsulfanyl]pyrimidine-4,6-diamine (CID 122491366) is 2-[1-[5-methyl-2-[2-(2-piperazin-1-ylethoxy)-4-pyridinyl]-1,3-thiazol-4-yl]ethylsulfanyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 2-[1-[5-methyl-2-[2-(2-piperazin-1-ylethoxy)-4-pyridinyl]-1,3-thiazol-4-yl]ethylsulfanyl]pyrimidine-4,6-diamine?
The canonical SMILES for 2-[1-[5-methyl-2-[2-(2-piperazin-1-ylethoxy)-4-pyridinyl]-1,3-thiazol-4-yl]ethylsulfanyl]pyrimidine-4,6-diamine is Cc1sc(-c2ccnc(OCCN3CCNCC3)c2)nc1C(C)Sc1nc(N)cc(N)n1.
What is the InChIKey of 2-[1-[5-methyl-2-[2-(2-piperazin-1-ylethoxy)-4-pyridinyl]-1,3-thiazol-4-yl]ethylsulfanyl]pyrimidine-4,6-diamine?
The InChIKey is NBKHVMOVJXBJPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N8OS2/c1-13-19(14(2)32-21-26-16(22)12-17(23)27-21)28-20(31-13)15-3-4-25-18(11-15)30-10-9-29-7-5-24-6-8-29/h3-4,11-12,14,24H,5-10H2,1-2H3,(H4,22,23,26,27).
What are the key properties of 2-[1-[5-methyl-2-[2-(2-piperazin-1-ylethoxy)-4-pyridinyl]-1,3-thiazol-4-yl]ethylsulfanyl]pyrimidine-4,6-diamine?
2-[1-[5-methyl-2-[2-(2-piperazin-1-ylethoxy)-4-pyridinyl]-1,3-thiazol-4-yl]ethylsulfanyl]pyrimidine-4,6-diamine has a molecular weight of 472.64 g/mol, XLogP of 2.61, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[5-methyl-2-[2-(2-piperazin-1-ylethoxy)-4-pyridinyl]-1,3-thiazol-4-yl]ethylsulfanyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 122491366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).