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

C22H29N7OS2 — CID 122491383

IUPAC2-[(1S)-1-[5-methyl-2-[2-(2-piperidin-1-ylethoxy)-4-pyridinyl]-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine
SMILESCc1sc(-c2ccnc(OCCN3CCCCC3)c2)nc1[C@H](C)Sc1nc(N)cc(N)n1
InChIInChI=1S/C22H29N7OS2/c1-14-20(15(2)32-22-26-17(23)13-18(24)27-22)28-21(31-14)16-6-7-25-19(12-16)30-11-10-29-8-4-3-5-9-29/h6-7,12-13,15H,3-5,8-11H2,1-2H3,(H4,23,24,26,27)/t15-/m0/s1
InChIKeyQLANLDVNIRXKMZ-HNNXBMFYSA-N
MW471.66 g/mol
LogP4.19
Rot. Bonds8

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

2-[(1S)-1-[5-methyl-2-[2-(2-piperidin-1-ylethoxy)-4-pyridinyl]-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine (PubChem CID 122491383) has the molecular formula C22H29N7OS2 and a molecular weight of 471.66 g/mol. Its IUPAC name is 2-[(1S)-1-[5-methyl-2-[2-(2-piperidin-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-piperidin-1-ylethoxy)-4-pyridinyl]-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine
PubChem CID122491383
Molecular FormulaC22H29N7OS2
Molecular Weight471.66 g/mol
Exact Mass471.19
IUPAC Name2-[(1S)-1-[5-methyl-2-[2-(2-piperidin-1-ylethoxy)-4-pyridinyl]-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine
SMILESCc1sc(-c2ccnc(OCCN3CCCCC3)c2)nc1[C@H](C)Sc1nc(N)cc(N)n1
InChIInChI=1S/C22H29N7OS2/c1-14-20(15(2)32-22-26-17(23)13-18(24)27-22)28-21(31-14)16-6-7-25-19(12-16)30-11-10-29-8-4-3-5-9-29/h6-7,12-13,15H,3-5,8-11H2,1-2H3,(H4,23,24,26,27)/t15-/m0/s1
InChIKeyQLANLDVNIRXKMZ-HNNXBMFYSA-N
XLogP4.19
TPSA116.07 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.66
LogP ≤ 54.19
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-piperidin-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-piperidin-1-ylethoxy)-4-pyridinyl]-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine (CID 122491383) is 2-[(1S)-1-[5-methyl-2-[2-(2-piperidin-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-piperidin-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-piperidin-1-ylethoxy)-4-pyridinyl]-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine is Cc1sc(-c2ccnc(OCCN3CCCCC3)c2)nc1[C@H](C)Sc1nc(N)cc(N)n1.
What is the InChIKey of 2-[(1S)-1-[5-methyl-2-[2-(2-piperidin-1-ylethoxy)-4-pyridinyl]-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine?
The InChIKey is QLANLDVNIRXKMZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H29N7OS2/c1-14-20(15(2)32-22-26-17(23)13-18(24)27-22)28-21(31-14)16-6-7-25-19(12-16)30-11-10-29-8-4-3-5-9-29/h6-7,12-13,15H,3-5,8-11H2,1-2H3,(H4,23,24,26,27)/t15-/m0/s1.
What are the key properties of 2-[(1S)-1-[5-methyl-2-[2-(2-piperidin-1-ylethoxy)-4-pyridinyl]-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine?
2-[(1S)-1-[5-methyl-2-[2-(2-piperidin-1-ylethoxy)-4-pyridinyl]-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine has a molecular weight of 471.66 g/mol, XLogP of 4.19, 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-piperidin-1-ylethoxy)-4-pyridinyl]-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine is sourced from PubChem (CID 122491383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).