3-[[[4-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]methylamino]methyl]-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-ol

C22H33N5O3 — CID 132766431

IUPAC3-[[[4-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]methylamino]methyl]-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-ol
SMILESCOc1cc(CNCC2(O)CCN(c3cc(C)ncn3)C2)ccc1OCCN(C)C
InChIInChI=1S/C22H33N5O3/c1-17-11-21(25-16-24-17)27-8-7-22(28,15-27)14-23-13-18-5-6-19(20(12-18)29-4)30-10-9-26(2)3/h5-6,11-12,16,23,28H,7-10,13-15H2,1-4H3
InChIKeyQHDXEKJNMZCISO-UHFFFAOYSA-N
MW415.54 g/mol
LogP1.47
Rot. Bonds10

About 3-[[[4-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]methylamino]methyl]-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-ol

3-[[[4-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]methylamino]methyl]-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-ol (PubChem CID 132766431) has the molecular formula C22H33N5O3 and a molecular weight of 415.54 g/mol. Its IUPAC name is 3-[[[4-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]methylamino]methyl]-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-ol.

Molecular Properties

Compound Name3-[[[4-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]methylamino]methyl]-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-ol
PubChem CID132766431
Molecular FormulaC22H33N5O3
Molecular Weight415.54 g/mol
Exact Mass415.26
IUPAC Name3-[[[4-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]methylamino]methyl]-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-ol
SMILESCOc1cc(CNCC2(O)CCN(c3cc(C)ncn3)C2)ccc1OCCN(C)C
InChIInChI=1S/C22H33N5O3/c1-17-11-21(25-16-24-17)27-8-7-22(28,15-27)14-23-13-18-5-6-19(20(12-18)29-4)30-10-9-26(2)3/h5-6,11-12,16,23,28H,7-10,13-15H2,1-4H3
InChIKeyQHDXEKJNMZCISO-UHFFFAOYSA-N
XLogP1.47
TPSA82.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3-[[[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]methylamino]methyl]-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-ol;hydrochloride
CID 171687643
3-[[[4-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]methylamino]methyl]-1-[6-(dimethylamino)pyrimidin-4-yl]pyrrolidin-3-ol
CID 132779318
(3R)-3-[[[4-methoxy-3-(2-methoxyethoxy)phenyl]methylamino]methyl]-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-ol
CID 129458649
3-[[[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]methylamino]methyl]-1-pyridin-2-ylpyrrolidin-3-ol
CID 132778553
3-[[[3-ethoxy-4-(2-morpholin-4-ylethoxy)phenyl]methylamino]methyl]-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-ol
CID 132780013
(3S)-3-[[[4-(2-fluoroethoxy)phenyl]methylamino]methyl]-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-ol
CID 129459701
1-[6-(dimethylamino)pyrimidin-4-yl]-3-[[[3-ethoxy-4-(2-morpholin-4-ylethoxy)phenyl]methylamino]methyl]pyrrolidin-3-ol
CID 132780514
1-(6-methylpyrimidin-4-yl)-3-[[[3-(2-piperidin-1-ylethoxy)phenyl]methylamino]methyl]pyrrolidin-3-ol;hydrochloride
CID 171687644
3-[[[4-methoxy-3-(2-methoxyethoxy)phenyl]methylamino]methyl]-1-pyrimidin-2-ylpyrrolidin-3-ol
CID 132778074
1-(5-fluoro-2-pyridinyl)-3-[[[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]methylamino]methyl]pyrrolidin-3-ol
CID 132779731
1-[6-(dimethylamino)pyrimidin-4-yl]-3-[[[4-(3-hydroxypropoxy)phenyl]methylamino]methyl]pyrrolidin-3-ol
CID 132778278
3-[[[3-ethoxy-4-(2-morpholin-4-ylethoxy)phenyl]methylamino]methyl]-1-[6-(methylamino)pyrimidin-4-yl]piperidin-3-ol
CID 132780517

Frequently Asked Questions

What is the IUPAC name of 3-[[[4-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]methylamino]methyl]-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-ol?
The IUPAC name of 3-[[[4-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]methylamino]methyl]-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-ol (CID 132766431) is 3-[[[4-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]methylamino]methyl]-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-ol.
What is the SMILES notation for 3-[[[4-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]methylamino]methyl]-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-ol?
The canonical SMILES for 3-[[[4-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]methylamino]methyl]-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-ol is COc1cc(CNCC2(O)CCN(c3cc(C)ncn3)C2)ccc1OCCN(C)C.
What is the InChIKey of 3-[[[4-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]methylamino]methyl]-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-ol?
The InChIKey is QHDXEKJNMZCISO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O3/c1-17-11-21(25-16-24-17)27-8-7-22(28,15-27)14-23-13-18-5-6-19(20(12-18)29-4)30-10-9-26(2)3/h5-6,11-12,16,23,28H,7-10,13-15H2,1-4H3.
What are the key properties of 3-[[[4-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]methylamino]methyl]-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-ol?
3-[[[4-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]methylamino]methyl]-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-ol has a molecular weight of 415.54 g/mol, XLogP of 1.47, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[4-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]methylamino]methyl]-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-ol is sourced from PubChem (CID 132766431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).