5-[2-[[4-[5-[[(2R,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-methoxyphenol

C26H32FN5O2 — CID 58603659

IUPAC5-[2-[[4-[5-[[(2R,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-methoxyphenol
SMILESCOc1ccc(CCNc2nccc(-c3cc(CN4C[C@@H](C)NC[C@H]4C)ccc3F)n2)cc1O
InChIInChI=1S/C26H32FN5O2/c1-17-15-32(18(2)14-30-17)16-20-4-6-22(27)21(12-20)23-9-11-29-26(31-23)28-10-8-19-5-7-25(34-3)24(33)13-19/h4-7,9,11-13,17-18,30,33H,8,10,14-16H2,1-3H3,(H,28,29,31)/t17-,18-/m1/s1
InChIKeyPVZZHLDTTQSYPQ-QZTJIDSGSA-N
MW465.57 g/mol
LogP3.83
Rot. Bonds8

About 5-[2-[[4-[5-[[(2R,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-methoxyphenol

5-[2-[[4-[5-[[(2R,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-methoxyphenol (PubChem CID 58603659) has the molecular formula C26H32FN5O2 and a molecular weight of 465.57 g/mol. Its IUPAC name is 5-[2-[[4-[5-[[(2R,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-methoxyphenol.

Molecular Properties

Compound Name5-[2-[[4-[5-[[(2R,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-methoxyphenol
PubChem CID58603659
Molecular FormulaC26H32FN5O2
Molecular Weight465.57 g/mol
Exact Mass465.25
IUPAC Name5-[2-[[4-[5-[[(2R,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-methoxyphenol
SMILESCOc1ccc(CCNc2nccc(-c3cc(CN4C[C@@H](C)NC[C@H]4C)ccc3F)n2)cc1O
InChIInChI=1S/C26H32FN5O2/c1-17-15-32(18(2)14-30-17)16-20-4-6-22(27)21(12-20)23-9-11-29-26(31-23)28-10-8-19-5-7-25(34-3)24(33)13-19/h4-7,9,11-13,17-18,30,33H,8,10,14-16H2,1-3H3,(H,28,29,31)/t17-,18-/m1/s1
InChIKeyPVZZHLDTTQSYPQ-QZTJIDSGSA-N
XLogP3.83
TPSA82.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.57
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[[4-[5-[[(2R,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-methoxyphenol?
The IUPAC name of 5-[2-[[4-[5-[[(2R,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-methoxyphenol (CID 58603659) is 5-[2-[[4-[5-[[(2R,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-methoxyphenol.
What is the SMILES notation for 5-[2-[[4-[5-[[(2R,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-methoxyphenol?
The canonical SMILES for 5-[2-[[4-[5-[[(2R,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-methoxyphenol is COc1ccc(CCNc2nccc(-c3cc(CN4C[C@@H](C)NC[C@H]4C)ccc3F)n2)cc1O.
What is the InChIKey of 5-[2-[[4-[5-[[(2R,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-methoxyphenol?
The InChIKey is PVZZHLDTTQSYPQ-QZTJIDSGSA-N. The full InChI is InChI=1S/C26H32FN5O2/c1-17-15-32(18(2)14-30-17)16-20-4-6-22(27)21(12-20)23-9-11-29-26(31-23)28-10-8-19-5-7-25(34-3)24(33)13-19/h4-7,9,11-13,17-18,30,33H,8,10,14-16H2,1-3H3,(H,28,29,31)/t17-,18-/m1/s1.
What are the key properties of 5-[2-[[4-[5-[[(2R,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-methoxyphenol?
5-[2-[[4-[5-[[(2R,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-methoxyphenol has a molecular weight of 465.57 g/mol, XLogP of 3.83, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[[4-[5-[[(2R,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-methoxyphenol is sourced from PubChem (CID 58603659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).