4-[4-[5-(2-aminopyrimidin-5-yl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-2-methoxyphenoxy]piperidine-1-carboxylic acid;5-[2-(3-methoxy-4-piperidin-4-yloxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]pyrimidin-2-amine

C41H42N14O6S2 — CID 68756576

IUPAC4-[4-[5-(2-aminopyrimidin-5-yl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-2-methoxyphenoxy]piperidine-1-carboxylic acid;5-[2-(3-methoxy-4-piperidin-4-yloxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]pyrimidin-2-amine
SMILESCOc1cc(-c2nn3c(-c4cnc(N)nc4)cnc3s2)ccc1OC1CCN(C(=O)O)CC1.COc1cc(-c2nn3c(-c4cnc(N)nc4)cnc3s2)ccc1OC1CCNCC1
InChIInChI=1S/C21H21N7O4S.C20H21N7O2S/c1-31-17-8-12(2-3-16(17)32-14-4-6-27(7-5-14)21(29)30)18-26-28-15(11-25-20(28)33-18)13-9-23-19(22)24-10-13;1-28-17-8-12(2-3-16(17)29-14-4-6-22-7-5-14)18-26-27-15(11-25-20(27)30-18)13-9-23-19(21)24-10-13/h2-3,8-11,14H,4-7H2,1H3,(H,29,30)(H2,22,23,24);2-3,8-11,14,22H,4-7H2,1H3,(H2,21,23,24)
InChIKeyMRGGFENVFYPHJC-UHFFFAOYSA-N
MW891.01 g/mol
LogP5.66
Rot. Bonds10

About 4-[4-[5-(2-aminopyrimidin-5-yl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-2-methoxyphenoxy]piperidine-1-carboxylic acid;5-[2-(3-methoxy-4-piperidin-4-yloxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]pyrimidin-2-amine

4-[4-[5-(2-aminopyrimidin-5-yl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-2-methoxyphenoxy]piperidine-1-carboxylic acid;5-[2-(3-methoxy-4-piperidin-4-yloxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]pyrimidin-2-amine (PubChem CID 68756576) has the molecular formula C41H42N14O6S2 and a molecular weight of 891.01 g/mol. Its IUPAC name is 4-[4-[5-(2-aminopyrimidin-5-yl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-2-methoxyphenoxy]piperidine-1-carboxylic acid;5-[2-(3-methoxy-4-piperidin-4-yloxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[4-[5-(2-aminopyrimidin-5-yl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-2-methoxyphenoxy]piperidine-1-carboxylic acid;5-[2-(3-methoxy-4-piperidin-4-yloxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]pyrimidin-2-amine
PubChem CID68756576
Molecular FormulaC41H42N14O6S2
Molecular Weight891.01 g/mol
Exact Mass890.29
IUPAC Name4-[4-[5-(2-aminopyrimidin-5-yl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-2-methoxyphenoxy]piperidine-1-carboxylic acid;5-[2-(3-methoxy-4-piperidin-4-yloxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]pyrimidin-2-amine
SMILESCOc1cc(-c2nn3c(-c4cnc(N)nc4)cnc3s2)ccc1OC1CCN(C(=O)O)CC1.COc1cc(-c2nn3c(-c4cnc(N)nc4)cnc3s2)ccc1OC1CCNCC1
InChIInChI=1S/C21H21N7O4S.C20H21N7O2S/c1-31-17-8-12(2-3-16(17)32-14-4-6-27(7-5-14)21(29)30)18-26-28-15(11-25-20(28)33-18)13-9-23-19(22)24-10-13;1-28-17-8-12(2-3-16(17)29-14-4-6-22-7-5-14)18-26-27-15(11-25-20(27)30-18)13-9-23-19(21)24-10-13/h2-3,8-11,14H,4-7H2,1H3,(H,29,30)(H2,22,23,24);2-3,8-11,14,22H,4-7H2,1H3,(H2,21,23,24)
InChIKeyMRGGFENVFYPHJC-UHFFFAOYSA-N
XLogP5.66
TPSA253.47 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds10
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500891.01
LogP ≤ 55.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Analyze 4-[4-[5-(2-aminopyrimidin-5-yl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-2-methoxyphenoxy]piperidine-1-carboxylic acid;5-[2-(3-methoxy-4-piperidin-4-yloxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-(2-aminopyrimidin-5-yl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-2-methoxyphenoxy]piperidine-1-carboxylic acid;5-[2-(3-methoxy-4-piperidin-4-yloxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]pyrimidin-2-amine?
The IUPAC name of 4-[4-[5-(2-aminopyrimidin-5-yl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-2-methoxyphenoxy]piperidine-1-carboxylic acid;5-[2-(3-methoxy-4-piperidin-4-yloxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]pyrimidin-2-amine (CID 68756576) is 4-[4-[5-(2-aminopyrimidin-5-yl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-2-methoxyphenoxy]piperidine-1-carboxylic acid;5-[2-(3-methoxy-4-piperidin-4-yloxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-[4-[5-(2-aminopyrimidin-5-yl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-2-methoxyphenoxy]piperidine-1-carboxylic acid;5-[2-(3-methoxy-4-piperidin-4-yloxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]pyrimidin-2-amine?
The canonical SMILES for 4-[4-[5-(2-aminopyrimidin-5-yl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-2-methoxyphenoxy]piperidine-1-carboxylic acid;5-[2-(3-methoxy-4-piperidin-4-yloxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]pyrimidin-2-amine is COc1cc(-c2nn3c(-c4cnc(N)nc4)cnc3s2)ccc1OC1CCN(C(=O)O)CC1.COc1cc(-c2nn3c(-c4cnc(N)nc4)cnc3s2)ccc1OC1CCNCC1.
What is the InChIKey of 4-[4-[5-(2-aminopyrimidin-5-yl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-2-methoxyphenoxy]piperidine-1-carboxylic acid;5-[2-(3-methoxy-4-piperidin-4-yloxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]pyrimidin-2-amine?
The InChIKey is MRGGFENVFYPHJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7O4S.C20H21N7O2S/c1-31-17-8-12(2-3-16(17)32-14-4-6-27(7-5-14)21(29)30)18-26-28-15(11-25-20(28)33-18)13-9-23-19(22)24-10-13;1-28-17-8-12(2-3-16(17)29-14-4-6-22-7-5-14)18-26-27-15(11-25-20(27)30-18)13-9-23-19(21)24-10-13/h2-3,8-11,14H,4-7H2,1H3,(H,29,30)(H2,22,23,24);2-3,8-11,14,22H,4-7H2,1H3,(H2,21,23,24).
What are the key properties of 4-[4-[5-(2-aminopyrimidin-5-yl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-2-methoxyphenoxy]piperidine-1-carboxylic acid;5-[2-(3-methoxy-4-piperidin-4-yloxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]pyrimidin-2-amine?
4-[4-[5-(2-aminopyrimidin-5-yl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-2-methoxyphenoxy]piperidine-1-carboxylic acid;5-[2-(3-methoxy-4-piperidin-4-yloxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]pyrimidin-2-amine has a molecular weight of 891.01 g/mol, XLogP of 5.66, 10 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-(2-aminopyrimidin-5-yl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-2-methoxyphenoxy]piperidine-1-carboxylic acid;5-[2-(3-methoxy-4-piperidin-4-yloxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]pyrimidin-2-amine is sourced from PubChem (CID 68756576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).