1-[3-[4-[bis(2-methoxyethyl)amino]-6-(2-methoxy-4-pyridinyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

C26H35N5O5 — CID 85472684

IUPAC1-[3-[4-[bis(2-methoxyethyl)amino]-6-(2-methoxy-4-pyridinyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(-c3ccnc(OC)c3)cc(N(CCOC)CCOC)n2)c1
InChIInChI=1S/C26H35N5O5/c1-27-17-21(32)18-36-22-7-5-6-20(14-22)26-29-23(19-8-9-28-25(15-19)35-4)16-24(30-26)31(10-12-33-2)11-13-34-3/h5-9,14-16,21,27,32H,10-13,17-18H2,1-4H3
InChIKeyCGEHQPFJKUSLMV-UHFFFAOYSA-N
MW497.60 g/mol
LogP2.27
Rot. Bonds15

About 1-[3-[4-[bis(2-methoxyethyl)amino]-6-(2-methoxy-4-pyridinyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

1-[3-[4-[bis(2-methoxyethyl)amino]-6-(2-methoxy-4-pyridinyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 85472684) has the molecular formula C26H35N5O5 and a molecular weight of 497.60 g/mol. Its IUPAC name is 1-[3-[4-[bis(2-methoxyethyl)amino]-6-(2-methoxy-4-pyridinyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

Compound Name1-[3-[4-[bis(2-methoxyethyl)amino]-6-(2-methoxy-4-pyridinyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
PubChem CID85472684
Molecular FormulaC26H35N5O5
Molecular Weight497.60 g/mol
Exact Mass497.26
IUPAC Name1-[3-[4-[bis(2-methoxyethyl)amino]-6-(2-methoxy-4-pyridinyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(-c3ccnc(OC)c3)cc(N(CCOC)CCOC)n2)c1
InChIInChI=1S/C26H35N5O5/c1-27-17-21(32)18-36-22-7-5-6-20(14-22)26-29-23(19-8-9-28-25(15-19)35-4)16-24(30-26)31(10-12-33-2)11-13-34-3/h5-9,14-16,21,27,32H,10-13,17-18H2,1-4H3
InChIKeyCGEHQPFJKUSLMV-UHFFFAOYSA-N
XLogP2.27
TPSA111.09 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-[3-[4-[bis(2-methoxyethyl)amino]-6-(2-methoxy-4-pyridinyl)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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[bis(2-methoxyethyl)amino]-6-(2-methoxy-4-pyridinyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The IUPAC name of 1-[3-[4-[bis(2-methoxyethyl)amino]-6-(2-methoxy-4-pyridinyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (CID 85472684) is 1-[3-[4-[bis(2-methoxyethyl)amino]-6-(2-methoxy-4-pyridinyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.
What is the SMILES notation for 1-[3-[4-[bis(2-methoxyethyl)amino]-6-(2-methoxy-4-pyridinyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The canonical SMILES for 1-[3-[4-[bis(2-methoxyethyl)amino]-6-(2-methoxy-4-pyridinyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is CNCC(O)COc1cccc(-c2nc(-c3ccnc(OC)c3)cc(N(CCOC)CCOC)n2)c1.
What is the InChIKey of 1-[3-[4-[bis(2-methoxyethyl)amino]-6-(2-methoxy-4-pyridinyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The InChIKey is CGEHQPFJKUSLMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O5/c1-27-17-21(32)18-36-22-7-5-6-20(14-22)26-29-23(19-8-9-28-25(15-19)35-4)16-24(30-26)31(10-12-33-2)11-13-34-3/h5-9,14-16,21,27,32H,10-13,17-18H2,1-4H3.
What are the key properties of 1-[3-[4-[bis(2-methoxyethyl)amino]-6-(2-methoxy-4-pyridinyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
1-[3-[4-[bis(2-methoxyethyl)amino]-6-(2-methoxy-4-pyridinyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 497.60 g/mol, XLogP of 2.27, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[bis(2-methoxyethyl)amino]-6-(2-methoxy-4-pyridinyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 85472684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).