2-[(1S)-1-[5-methyl-2-[2-(2-pyrrolidin-1-ylethoxy)-4-pyridinyl]-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine

C21H27N7OS2 — CID 122491382

IUPAC2-[(1S)-1-[5-methyl-2-[2-(2-pyrrolidin-1-ylethoxy)-4-pyridinyl]-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine
SMILESCc1sc(-c2ccnc(OCCN3CCCC3)c2)nc1[C@H](C)Sc1nc(N)cc(N)n1
InChIInChI=1S/C21H27N7OS2/c1-13-19(14(2)31-21-25-16(22)12-17(23)26-21)27-20(30-13)15-5-6-24-18(11-15)29-10-9-28-7-3-4-8-28/h5-6,11-12,14H,3-4,7-10H2,1-2H3,(H4,22,23,25,26)/t14-/m0/s1
InChIKeySHQNRCOAEZBSAX-AWEZNQCLSA-N
MW457.63 g/mol
LogP3.80
Rot. Bonds8

About 2-[(1S)-1-[5-methyl-2-[2-(2-pyrrolidin-1-ylethoxy)-4-pyridinyl]-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine

2-[(1S)-1-[5-methyl-2-[2-(2-pyrrolidin-1-ylethoxy)-4-pyridinyl]-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine (PubChem CID 122491382) has the molecular formula C21H27N7OS2 and a molecular weight of 457.63 g/mol. Its IUPAC name is 2-[(1S)-1-[5-methyl-2-[2-(2-pyrrolidin-1-ylethoxy)-4-pyridinyl]-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-[(1S)-1-[5-methyl-2-[2-(2-pyrrolidin-1-ylethoxy)-4-pyridinyl]-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine
PubChem CID122491382
Molecular FormulaC21H27N7OS2
Molecular Weight457.63 g/mol
Exact Mass457.17
IUPAC Name2-[(1S)-1-[5-methyl-2-[2-(2-pyrrolidin-1-ylethoxy)-4-pyridinyl]-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine
SMILESCc1sc(-c2ccnc(OCCN3CCCC3)c2)nc1[C@H](C)Sc1nc(N)cc(N)n1
InChIInChI=1S/C21H27N7OS2/c1-13-19(14(2)31-21-25-16(22)12-17(23)26-21)27-20(30-13)15-5-6-24-18(11-15)29-10-9-28-7-3-4-8-28/h5-6,11-12,14H,3-4,7-10H2,1-2H3,(H4,22,23,25,26)/t14-/m0/s1
InChIKeySHQNRCOAEZBSAX-AWEZNQCLSA-N
XLogP3.80
TPSA116.07 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.63
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[5-methyl-2-[2-(2-pyrrolidin-1-ylethoxy)-4-pyridinyl]-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine?
The IUPAC name of 2-[(1S)-1-[5-methyl-2-[2-(2-pyrrolidin-1-ylethoxy)-4-pyridinyl]-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine (CID 122491382) is 2-[(1S)-1-[5-methyl-2-[2-(2-pyrrolidin-1-ylethoxy)-4-pyridinyl]-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine.
What is the SMILES notation for 2-[(1S)-1-[5-methyl-2-[2-(2-pyrrolidin-1-ylethoxy)-4-pyridinyl]-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine?
The canonical SMILES for 2-[(1S)-1-[5-methyl-2-[2-(2-pyrrolidin-1-ylethoxy)-4-pyridinyl]-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine is Cc1sc(-c2ccnc(OCCN3CCCC3)c2)nc1[C@H](C)Sc1nc(N)cc(N)n1.
What is the InChIKey of 2-[(1S)-1-[5-methyl-2-[2-(2-pyrrolidin-1-ylethoxy)-4-pyridinyl]-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine?
The InChIKey is SHQNRCOAEZBSAX-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H27N7OS2/c1-13-19(14(2)31-21-25-16(22)12-17(23)26-21)27-20(30-13)15-5-6-24-18(11-15)29-10-9-28-7-3-4-8-28/h5-6,11-12,14H,3-4,7-10H2,1-2H3,(H4,22,23,25,26)/t14-/m0/s1.
What are the key properties of 2-[(1S)-1-[5-methyl-2-[2-(2-pyrrolidin-1-ylethoxy)-4-pyridinyl]-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine?
2-[(1S)-1-[5-methyl-2-[2-(2-pyrrolidin-1-ylethoxy)-4-pyridinyl]-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine has a molecular weight of 457.63 g/mol, XLogP of 3.80, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[5-methyl-2-[2-(2-pyrrolidin-1-ylethoxy)-4-pyridinyl]-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine is sourced from PubChem (CID 122491382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).