1-[3-[4-[bis(2-methoxyethyl)amino]-6-(3,4-dimethoxyphenyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-chloro-5-[4-(2,6-dimethyl-4-pyridinyl)-5-methyl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

C56H74ClN9O9 — CID 145047583

IUPAC1-[3-[4-[bis(2-methoxyethyl)amino]-6-(3,4-dimethoxyphenyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-chloro-5-[4-(2,6-dimethyl-4-pyridinyl)-5-methyl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cc(Cl)cc(-c2nc(-c3cc(C)nc(C)c3)c(C)c(N(C)C3CCOCC3)n2)c1.CNCC(O)COc1cccc(-c2nc(-c3ccc(OC)c(OC)c3)cc(N(CCOC)CCOC)n2)c1
InChIInChI=1S/C28H36ClN5O3.C28H38N4O6/c1-17-10-20(11-18(2)31-17)26-19(3)28(34(5)23-6-8-36-9-7-23)33-27(32-26)21-12-22(29)14-25(13-21)37-16-24(35)15-30-4;1-29-18-22(33)19-38-23-8-6-7-21(15-23)28-30-24(20-9-10-25(36-4)26(16-20)37-5)17-27(31-28)32(11-13-34-2)12-14-35-3/h10-14,23-24,30,35H,6-9,15-16H2,1-5H3;6-10,15-17,22,29,33H,11-14,18-19H2,1-5H3
InChIKeyHARRJFMEZPCSQX-UHFFFAOYSA-N
MW1052.71 g/mol
LogP7.24
Rot. Bonds25

About 1-[3-[4-[bis(2-methoxyethyl)amino]-6-(3,4-dimethoxyphenyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-chloro-5-[4-(2,6-dimethyl-4-pyridinyl)-5-methyl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

1-[3-[4-[bis(2-methoxyethyl)amino]-6-(3,4-dimethoxyphenyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-chloro-5-[4-(2,6-dimethyl-4-pyridinyl)-5-methyl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 145047583) has the molecular formula C56H74ClN9O9 and a molecular weight of 1052.71 g/mol. Its IUPAC name is 1-[3-[4-[bis(2-methoxyethyl)amino]-6-(3,4-dimethoxyphenyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-chloro-5-[4-(2,6-dimethyl-4-pyridinyl)-5-methyl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

Compound Name1-[3-[4-[bis(2-methoxyethyl)amino]-6-(3,4-dimethoxyphenyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-chloro-5-[4-(2,6-dimethyl-4-pyridinyl)-5-methyl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
PubChem CID145047583
Molecular FormulaC56H74ClN9O9
Molecular Weight1052.71 g/mol
Exact Mass1051.53
IUPAC Name1-[3-[4-[bis(2-methoxyethyl)amino]-6-(3,4-dimethoxyphenyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-chloro-5-[4-(2,6-dimethyl-4-pyridinyl)-5-methyl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cc(Cl)cc(-c2nc(-c3cc(C)nc(C)c3)c(C)c(N(C)C3CCOCC3)n2)c1.CNCC(O)COc1cccc(-c2nc(-c3ccc(OC)c(OC)c3)cc(N(CCOC)CCOC)n2)c1
InChIInChI=1S/C28H36ClN5O3.C28H38N4O6/c1-17-10-20(11-18(2)31-17)26-19(3)28(34(5)23-6-8-36-9-7-23)33-27(32-26)21-12-22(29)14-25(13-21)37-16-24(35)15-30-4;1-29-18-22(33)19-38-23-8-6-7-21(15-23)28-30-24(20-9-10-25(36-4)26(16-20)37-5)17-27(31-28)32(11-13-34-2)12-14-35-3/h10-14,23-24,30,35H,6-9,15-16H2,1-5H3;6-10,15-17,22,29,33H,11-14,18-19H2,1-5H3
InChIKeyHARRJFMEZPCSQX-UHFFFAOYSA-N
XLogP7.24
TPSA200.06 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds25
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001052.71
LogP ≤ 57.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Analyze 1-[3-[4-[bis(2-methoxyethyl)amino]-6-(3,4-dimethoxyphenyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-chloro-5-[4-(2,6-dimethyl-4-pyridinyl)-5-methyl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-(1-{4-[(4-Chlorophenyl)amino]-6,7-dimethoxyquinazolin-2-yl}piperidin-4-yl)morpholin-2-yl]methanol
CID 44581068
US10633389, Example 31-1
CID 85472026
US10633389, Example 48-1
CID 85472434
US10633389, Example 58-1
CID 85472685
US10633389, Example 62-1
CID 85472806
US10633389, Example 63-1
CID 85472807
US10633389, Example 64-1
CID 85472808
US10633389, Example 65-1
CID 85472809
US10633389, Example 74-1
CID 85473057
US10633389, Example 75-1
CID 85473058
US10633389, Example 59-1
CID 117606855
US10633389, Example 334-1a
CID 118881176

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[bis(2-methoxyethyl)amino]-6-(3,4-dimethoxyphenyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-chloro-5-[4-(2,6-dimethyl-4-pyridinyl)-5-methyl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The IUPAC name of 1-[3-[4-[bis(2-methoxyethyl)amino]-6-(3,4-dimethoxyphenyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-chloro-5-[4-(2,6-dimethyl-4-pyridinyl)-5-methyl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (CID 145047583) is 1-[3-[4-[bis(2-methoxyethyl)amino]-6-(3,4-dimethoxyphenyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-chloro-5-[4-(2,6-dimethyl-4-pyridinyl)-5-methyl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.
What is the SMILES notation for 1-[3-[4-[bis(2-methoxyethyl)amino]-6-(3,4-dimethoxyphenyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-chloro-5-[4-(2,6-dimethyl-4-pyridinyl)-5-methyl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The canonical SMILES for 1-[3-[4-[bis(2-methoxyethyl)amino]-6-(3,4-dimethoxyphenyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-chloro-5-[4-(2,6-dimethyl-4-pyridinyl)-5-methyl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is CNCC(O)COc1cc(Cl)cc(-c2nc(-c3cc(C)nc(C)c3)c(C)c(N(C)C3CCOCC3)n2)c1.CNCC(O)COc1cccc(-c2nc(-c3ccc(OC)c(OC)c3)cc(N(CCOC)CCOC)n2)c1.
What is the InChIKey of 1-[3-[4-[bis(2-methoxyethyl)amino]-6-(3,4-dimethoxyphenyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-chloro-5-[4-(2,6-dimethyl-4-pyridinyl)-5-methyl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The InChIKey is HARRJFMEZPCSQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36ClN5O3.C28H38N4O6/c1-17-10-20(11-18(2)31-17)26-19(3)28(34(5)23-6-8-36-9-7-23)33-27(32-26)21-12-22(29)14-25(13-21)37-16-24(35)15-30-4;1-29-18-22(33)19-38-23-8-6-7-21(15-23)28-30-24(20-9-10-25(36-4)26(16-20)37-5)17-27(31-28)32(11-13-34-2)12-14-35-3/h10-14,23-24,30,35H,6-9,15-16H2,1-5H3;6-10,15-17,22,29,33H,11-14,18-19H2,1-5H3.
What are the key properties of 1-[3-[4-[bis(2-methoxyethyl)amino]-6-(3,4-dimethoxyphenyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-chloro-5-[4-(2,6-dimethyl-4-pyridinyl)-5-methyl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
1-[3-[4-[bis(2-methoxyethyl)amino]-6-(3,4-dimethoxyphenyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-chloro-5-[4-(2,6-dimethyl-4-pyridinyl)-5-methyl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 1052.71 g/mol, XLogP of 7.24, 25 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[bis(2-methoxyethyl)amino]-6-(3,4-dimethoxyphenyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-chloro-5-[4-(2,6-dimethyl-4-pyridinyl)-5-methyl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 145047583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).