3-[[[3-ethoxy-4-(2-morpholin-4-ylethoxy)phenyl]methylamino]methyl]-1-[6-(methylamino)pyrimidin-4-yl]piperidin-3-ol

C26H40N6O4 — CID 132780517

IUPAC3-[[[3-ethoxy-4-(2-morpholin-4-ylethoxy)phenyl]methylamino]methyl]-1-[6-(methylamino)pyrimidin-4-yl]piperidin-3-ol
SMILESCCOc1cc(CNCC2(O)CCCN(c3cc(NC)ncn3)C2)ccc1OCCN1CCOCC1
InChIInChI=1S/C26H40N6O4/c1-3-35-23-15-21(5-6-22(23)36-14-11-31-9-12-34-13-10-31)17-28-18-26(33)7-4-8-32(19-26)25-16-24(27-2)29-20-30-25/h5-6,15-16,20,28,33H,3-4,7-14,17-19H2,1-2H3,(H,27,29,30)
InChIKeyQZZHEOKSYYEUFQ-UHFFFAOYSA-N
MW500.64 g/mol
LogP1.75
Rot. Bonds12

About 3-[[[3-ethoxy-4-(2-morpholin-4-ylethoxy)phenyl]methylamino]methyl]-1-[6-(methylamino)pyrimidin-4-yl]piperidin-3-ol

3-[[[3-ethoxy-4-(2-morpholin-4-ylethoxy)phenyl]methylamino]methyl]-1-[6-(methylamino)pyrimidin-4-yl]piperidin-3-ol (PubChem CID 132780517) has the molecular formula C26H40N6O4 and a molecular weight of 500.64 g/mol. Its IUPAC name is 3-[[[3-ethoxy-4-(2-morpholin-4-ylethoxy)phenyl]methylamino]methyl]-1-[6-(methylamino)pyrimidin-4-yl]piperidin-3-ol.

Molecular Properties

Compound Name3-[[[3-ethoxy-4-(2-morpholin-4-ylethoxy)phenyl]methylamino]methyl]-1-[6-(methylamino)pyrimidin-4-yl]piperidin-3-ol
PubChem CID132780517
Molecular FormulaC26H40N6O4
Molecular Weight500.64 g/mol
Exact Mass500.31
IUPAC Name3-[[[3-ethoxy-4-(2-morpholin-4-ylethoxy)phenyl]methylamino]methyl]-1-[6-(methylamino)pyrimidin-4-yl]piperidin-3-ol
SMILESCCOc1cc(CNCC2(O)CCCN(c3cc(NC)ncn3)C2)ccc1OCCN1CCOCC1
InChIInChI=1S/C26H40N6O4/c1-3-35-23-15-21(5-6-22(23)36-14-11-31-9-12-34-13-10-31)17-28-18-26(33)7-4-8-32(19-26)25-16-24(27-2)29-20-30-25/h5-6,15-16,20,28,33H,3-4,7-14,17-19H2,1-2H3,(H,27,29,30)
InChIKeyQZZHEOKSYYEUFQ-UHFFFAOYSA-N
XLogP1.75
TPSA104.24 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.64
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

3-[[[3-ethoxy-4-(2-morpholin-4-ylethoxy)phenyl]methylamino]methyl]-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-ol
CID 132780013
1-[6-(dimethylamino)pyrimidin-4-yl]-3-[[[3-ethoxy-4-(2-morpholin-4-ylethoxy)phenyl]methylamino]methyl]pyrrolidin-3-ol
CID 132780514
1-(5-fluoro-2-pyridinyl)-3-[[[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]methylamino]methyl]pyrrolidin-3-ol
CID 132779731
(3R)-3-[[[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]methylamino]methyl]-1-[6-(methylamino)pyrimidin-4-yl]piperidin-3-ol
CID 129456919
N-[[3-hydroxy-1-[6-(methylamino)pyrimidin-4-yl]piperidin-3-yl]methyl]-4-(2-piperidin-1-ylethoxy)benzamide
CID 132779906
(3R)-3-[[[4-methoxy-3-(2-methoxyethoxy)phenyl]methylamino]methyl]-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-ol
CID 129458649
3-[[[4-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]methylamino]methyl]-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-ol
CID 132766431
3-[[[4-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]methylamino]methyl]-1-[6-(dimethylamino)pyrimidin-4-yl]pyrrolidin-3-ol
CID 132779318
3-[[[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]methylamino]methyl]-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-ol;hydrochloride
CID 171687643
N-[[(3S)-3-hydroxy-1-[6-(methylamino)pyrimidin-4-yl]piperidin-3-yl]methyl]-4-(piperidin-1-ylmethyl)benzamide
CID 124989423
2-[4-[[[(3S)-1-[6-(dimethylamino)pyrimidin-4-yl]-3-hydroxypiperidin-3-yl]methylamino]methyl]phenoxy]-1-morpholin-4-ylethanone
CID 129454102
1-(6-methylpyrimidin-4-yl)-3-[[[3-(2-piperidin-1-ylethoxy)phenyl]methylamino]methyl]pyrrolidin-3-ol;hydrochloride
CID 171687644

Frequently Asked Questions

What is the IUPAC name of 3-[[[3-ethoxy-4-(2-morpholin-4-ylethoxy)phenyl]methylamino]methyl]-1-[6-(methylamino)pyrimidin-4-yl]piperidin-3-ol?
The IUPAC name of 3-[[[3-ethoxy-4-(2-morpholin-4-ylethoxy)phenyl]methylamino]methyl]-1-[6-(methylamino)pyrimidin-4-yl]piperidin-3-ol (CID 132780517) is 3-[[[3-ethoxy-4-(2-morpholin-4-ylethoxy)phenyl]methylamino]methyl]-1-[6-(methylamino)pyrimidin-4-yl]piperidin-3-ol.
What is the SMILES notation for 3-[[[3-ethoxy-4-(2-morpholin-4-ylethoxy)phenyl]methylamino]methyl]-1-[6-(methylamino)pyrimidin-4-yl]piperidin-3-ol?
The canonical SMILES for 3-[[[3-ethoxy-4-(2-morpholin-4-ylethoxy)phenyl]methylamino]methyl]-1-[6-(methylamino)pyrimidin-4-yl]piperidin-3-ol is CCOc1cc(CNCC2(O)CCCN(c3cc(NC)ncn3)C2)ccc1OCCN1CCOCC1.
What is the InChIKey of 3-[[[3-ethoxy-4-(2-morpholin-4-ylethoxy)phenyl]methylamino]methyl]-1-[6-(methylamino)pyrimidin-4-yl]piperidin-3-ol?
The InChIKey is QZZHEOKSYYEUFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N6O4/c1-3-35-23-15-21(5-6-22(23)36-14-11-31-9-12-34-13-10-31)17-28-18-26(33)7-4-8-32(19-26)25-16-24(27-2)29-20-30-25/h5-6,15-16,20,28,33H,3-4,7-14,17-19H2,1-2H3,(H,27,29,30).
What are the key properties of 3-[[[3-ethoxy-4-(2-morpholin-4-ylethoxy)phenyl]methylamino]methyl]-1-[6-(methylamino)pyrimidin-4-yl]piperidin-3-ol?
3-[[[3-ethoxy-4-(2-morpholin-4-ylethoxy)phenyl]methylamino]methyl]-1-[6-(methylamino)pyrimidin-4-yl]piperidin-3-ol has a molecular weight of 500.64 g/mol, XLogP of 1.75, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[3-ethoxy-4-(2-morpholin-4-ylethoxy)phenyl]methylamino]methyl]-1-[6-(methylamino)pyrimidin-4-yl]piperidin-3-ol is sourced from PubChem (CID 132780517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).