2-[(3R)-4-[5-(2-fluoroethoxy)pyrimidin-2-yl]-3-(methoxymethyl)piperazin-1-yl]-5-[(E)-2-(6-imidazol-1-yl-3-pyridinyl)ethenyl]pyrimidine

C26H28FN9O2 — CID 176556423

IUPAC2-[(3R)-4-[5-(2-fluoroethoxy)pyrimidin-2-yl]-3-(methoxymethyl)piperazin-1-yl]-5-[(E)-2-(6-imidazol-1-yl-3-pyridinyl)ethenyl]pyrimidine
SMILESCOC[C@H]1CN(c2ncc(/C=C/c3ccc(-n4ccnc4)nc3)cn2)CCN1c1ncc(OCCF)cn1
InChIInChI=1S/C26H28FN9O2/c1-37-18-22-17-34(9-10-36(22)26-32-15-23(16-33-26)38-11-6-27)25-30-13-21(14-31-25)3-2-20-4-5-24(29-12-20)35-8-7-28-19-35/h2-5,7-8,12-16,19,22H,6,9-11,17-18H2,1H3/b3-2+/t22-/m1/s1
InChIKeyMTHXLXPUKFQBAR-UHQIAATHSA-N
MW517.57 g/mol
LogP2.71
Rot. Bonds10

About 2-[(3R)-4-[5-(2-fluoroethoxy)pyrimidin-2-yl]-3-(methoxymethyl)piperazin-1-yl]-5-[(E)-2-(6-imidazol-1-yl-3-pyridinyl)ethenyl]pyrimidine

2-[(3R)-4-[5-(2-fluoroethoxy)pyrimidin-2-yl]-3-(methoxymethyl)piperazin-1-yl]-5-[(E)-2-(6-imidazol-1-yl-3-pyridinyl)ethenyl]pyrimidine (PubChem CID 176556423) has the molecular formula C26H28FN9O2 and a molecular weight of 517.57 g/mol. Its IUPAC name is 2-[(3R)-4-[5-(2-fluoroethoxy)pyrimidin-2-yl]-3-(methoxymethyl)piperazin-1-yl]-5-[(E)-2-(6-imidazol-1-yl-3-pyridinyl)ethenyl]pyrimidine.

Molecular Properties

Compound Name2-[(3R)-4-[5-(2-fluoroethoxy)pyrimidin-2-yl]-3-(methoxymethyl)piperazin-1-yl]-5-[(E)-2-(6-imidazol-1-yl-3-pyridinyl)ethenyl]pyrimidine
PubChem CID176556423
Molecular FormulaC26H28FN9O2
Molecular Weight517.57 g/mol
Exact Mass517.23
IUPAC Name2-[(3R)-4-[5-(2-fluoroethoxy)pyrimidin-2-yl]-3-(methoxymethyl)piperazin-1-yl]-5-[(E)-2-(6-imidazol-1-yl-3-pyridinyl)ethenyl]pyrimidine
SMILESCOC[C@H]1CN(c2ncc(/C=C/c3ccc(-n4ccnc4)nc3)cn2)CCN1c1ncc(OCCF)cn1
InChIInChI=1S/C26H28FN9O2/c1-37-18-22-17-34(9-10-36(22)26-32-15-23(16-33-26)38-11-6-27)25-30-13-21(14-31-25)3-2-20-4-5-24(29-12-20)35-8-7-28-19-35/h2-5,7-8,12-16,19,22H,6,9-11,17-18H2,1H3/b3-2+/t22-/m1/s1
InChIKeyMTHXLXPUKFQBAR-UHQIAATHSA-N
XLogP2.71
TPSA107.21 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.57
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 2-[(3R)-4-[5-(2-fluoroethoxy)pyrimidin-2-yl]-3-(methoxymethyl)piperazin-1-yl]-5-[(E)-2-(6-imidazol-1-yl-3-pyridinyl)ethenyl]pyrimidine with MolForge

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Related Compounds

2-[(2R)-4-(4-fluoro-2-pyridinyl)-2-(methoxymethyl)piperazin-1-yl]-5-[(E)-2-(6-imidazol-1-yl-3-pyridinyl)ethenyl]pyrimidine
CID 176556440
5-[5-[2-[2-[(3R)-4-[5-(2-fluoroethoxy)pyrimidin-2-yl]-3-(methoxymethyl)piperazin-1-yl]pyrimidin-5-yl]ethynyl]-2-pyridinyl]-1,3-oxazole
CID 178066052
2-[2-(methoxymethyl)-4-(5-methylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazine
CID 176556495
2-[(2R)-2-[2-(2-fluoroethoxy)ethoxymethyl]-4-[5-[2-[2-(1-methylpyrazol-4-yl)pyrimidin-5-yl]ethynyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazine
CID 178066031
5-ethyl-2-[4-(6-imidazol-1-yl-2-pyridinyl)piperazin-1-yl]pyrimidine
CID 163356833
ethane;[4-(5-methylpyrimidin-2-yl)-1-(1,3,5-triazin-2-yl)piperazin-2-yl]methanol;molecular hydrogen
CID 176556468
6-imidazol-1-yl-N-propylpyridin-3-amine
CID 43710767
2-amino-N-(6-imidazol-1-yl-3-pyridinyl)-3-methoxypropanamide
CID 81082774
(E)-3-[2-[3-(methoxymethyl)piperidin-1-yl]pyrimidin-5-yl]prop-2-enoic acid
CID 106587919
(8aS)-7,7-difluoro-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine
CID 139013973
4-[(3S,4R)-3-[(6-imidazol-1-yl-3-pyridinyl)methylamino]-4-methoxypyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine
CID 146112058
tert-butyl 4-(2-imidazol-1-ylpyrimidin-4-yl)-3-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate
CID 134535303

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-4-[5-(2-fluoroethoxy)pyrimidin-2-yl]-3-(methoxymethyl)piperazin-1-yl]-5-[(E)-2-(6-imidazol-1-yl-3-pyridinyl)ethenyl]pyrimidine?
The IUPAC name of 2-[(3R)-4-[5-(2-fluoroethoxy)pyrimidin-2-yl]-3-(methoxymethyl)piperazin-1-yl]-5-[(E)-2-(6-imidazol-1-yl-3-pyridinyl)ethenyl]pyrimidine (CID 176556423) is 2-[(3R)-4-[5-(2-fluoroethoxy)pyrimidin-2-yl]-3-(methoxymethyl)piperazin-1-yl]-5-[(E)-2-(6-imidazol-1-yl-3-pyridinyl)ethenyl]pyrimidine.
What is the SMILES notation for 2-[(3R)-4-[5-(2-fluoroethoxy)pyrimidin-2-yl]-3-(methoxymethyl)piperazin-1-yl]-5-[(E)-2-(6-imidazol-1-yl-3-pyridinyl)ethenyl]pyrimidine?
The canonical SMILES for 2-[(3R)-4-[5-(2-fluoroethoxy)pyrimidin-2-yl]-3-(methoxymethyl)piperazin-1-yl]-5-[(E)-2-(6-imidazol-1-yl-3-pyridinyl)ethenyl]pyrimidine is COC[C@H]1CN(c2ncc(/C=C/c3ccc(-n4ccnc4)nc3)cn2)CCN1c1ncc(OCCF)cn1.
What is the InChIKey of 2-[(3R)-4-[5-(2-fluoroethoxy)pyrimidin-2-yl]-3-(methoxymethyl)piperazin-1-yl]-5-[(E)-2-(6-imidazol-1-yl-3-pyridinyl)ethenyl]pyrimidine?
The InChIKey is MTHXLXPUKFQBAR-UHQIAATHSA-N. The full InChI is InChI=1S/C26H28FN9O2/c1-37-18-22-17-34(9-10-36(22)26-32-15-23(16-33-26)38-11-6-27)25-30-13-21(14-31-25)3-2-20-4-5-24(29-12-20)35-8-7-28-19-35/h2-5,7-8,12-16,19,22H,6,9-11,17-18H2,1H3/b3-2+/t22-/m1/s1.
What are the key properties of 2-[(3R)-4-[5-(2-fluoroethoxy)pyrimidin-2-yl]-3-(methoxymethyl)piperazin-1-yl]-5-[(E)-2-(6-imidazol-1-yl-3-pyridinyl)ethenyl]pyrimidine?
2-[(3R)-4-[5-(2-fluoroethoxy)pyrimidin-2-yl]-3-(methoxymethyl)piperazin-1-yl]-5-[(E)-2-(6-imidazol-1-yl-3-pyridinyl)ethenyl]pyrimidine has a molecular weight of 517.57 g/mol, XLogP of 2.71, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-4-[5-(2-fluoroethoxy)pyrimidin-2-yl]-3-(methoxymethyl)piperazin-1-yl]-5-[(E)-2-(6-imidazol-1-yl-3-pyridinyl)ethenyl]pyrimidine is sourced from PubChem (CID 176556423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).