1-[3-[4-[bis(2-methoxyethyl)amino]-6-quinolin-5-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

C29H35N5O4 — CID 118881331

IUPAC1-[3-[4-[bis(2-methoxyethyl)amino]-6-quinolin-5-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(-c3cccc4ncccc34)cc(N(CCOC)CCOC)n2)c1
InChIInChI=1S/C29H35N5O4/c1-30-19-22(35)20-38-23-8-4-7-21(17-23)29-32-27(25-9-5-11-26-24(25)10-6-12-31-26)18-28(33-29)34(13-15-36-2)14-16-37-3/h4-12,17-18,22,30,35H,13-16,19-20H2,1-3H3
InChIKeyVZIBBJWTTYEPFX-UHFFFAOYSA-N
MW517.63 g/mol
LogP3.42
Rot. Bonds14

About 1-[3-[4-[bis(2-methoxyethyl)amino]-6-quinolin-5-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

1-[3-[4-[bis(2-methoxyethyl)amino]-6-quinolin-5-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 118881331) has the molecular formula C29H35N5O4 and a molecular weight of 517.63 g/mol. Its IUPAC name is 1-[3-[4-[bis(2-methoxyethyl)amino]-6-quinolin-5-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

Compound Name1-[3-[4-[bis(2-methoxyethyl)amino]-6-quinolin-5-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
PubChem CID118881331
Molecular FormulaC29H35N5O4
Molecular Weight517.63 g/mol
Exact Mass517.27
IUPAC Name1-[3-[4-[bis(2-methoxyethyl)amino]-6-quinolin-5-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(-c3cccc4ncccc34)cc(N(CCOC)CCOC)n2)c1
InChIInChI=1S/C29H35N5O4/c1-30-19-22(35)20-38-23-8-4-7-21(17-23)29-32-27(25-9-5-11-26-24(25)10-6-12-31-26)18-28(33-29)34(13-15-36-2)14-16-37-3/h4-12,17-18,22,30,35H,13-16,19-20H2,1-3H3
InChIKeyVZIBBJWTTYEPFX-UHFFFAOYSA-N
XLogP3.42
TPSA101.86 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.63
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[bis(2-methoxyethyl)amino]-6-quinolin-5-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The IUPAC name of 1-[3-[4-[bis(2-methoxyethyl)amino]-6-quinolin-5-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (CID 118881331) is 1-[3-[4-[bis(2-methoxyethyl)amino]-6-quinolin-5-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.
What is the SMILES notation for 1-[3-[4-[bis(2-methoxyethyl)amino]-6-quinolin-5-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The canonical SMILES for 1-[3-[4-[bis(2-methoxyethyl)amino]-6-quinolin-5-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is CNCC(O)COc1cccc(-c2nc(-c3cccc4ncccc34)cc(N(CCOC)CCOC)n2)c1.
What is the InChIKey of 1-[3-[4-[bis(2-methoxyethyl)amino]-6-quinolin-5-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The InChIKey is VZIBBJWTTYEPFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O4/c1-30-19-22(35)20-38-23-8-4-7-21(17-23)29-32-27(25-9-5-11-26-24(25)10-6-12-31-26)18-28(33-29)34(13-15-36-2)14-16-37-3/h4-12,17-18,22,30,35H,13-16,19-20H2,1-3H3.
What are the key properties of 1-[3-[4-[bis(2-methoxyethyl)amino]-6-quinolin-5-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
1-[3-[4-[bis(2-methoxyethyl)amino]-6-quinolin-5-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 517.63 g/mol, XLogP of 3.42, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[bis(2-methoxyethyl)amino]-6-quinolin-5-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 118881331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).