1-[3-chloro-5-[5-methyl-4-[methyl(oxan-4-yl)amino]-6-pyridin-4-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

C26H32ClN5O3 — CID 85472685

IUPAC1-[3-chloro-5-[5-methyl-4-[methyl(oxan-4-yl)amino]-6-pyridin-4-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cc(Cl)cc(-c2nc(-c3ccncc3)c(C)c(N(C)C3CCOCC3)n2)c1
InChIInChI=1S/C26H32ClN5O3/c1-17-24(18-4-8-29-9-5-18)30-25(31-26(17)32(3)21-6-10-34-11-7-21)19-12-20(27)14-23(13-19)35-16-22(33)15-28-2/h4-5,8-9,12-14,21-22,28,33H,6-7,10-11,15-16H2,1-3H3
InChIKeyWENZRZBYRDFNNU-UHFFFAOYSA-N
MW498.03 g/mol
LogP3.74
Rot. Bonds9

About 1-[3-chloro-5-[5-methyl-4-[methyl(oxan-4-yl)amino]-6-pyridin-4-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

1-[3-chloro-5-[5-methyl-4-[methyl(oxan-4-yl)amino]-6-pyridin-4-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 85472685) has the molecular formula C26H32ClN5O3 and a molecular weight of 498.03 g/mol. Its IUPAC name is 1-[3-chloro-5-[5-methyl-4-[methyl(oxan-4-yl)amino]-6-pyridin-4-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

Compound Name1-[3-chloro-5-[5-methyl-4-[methyl(oxan-4-yl)amino]-6-pyridin-4-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
PubChem CID85472685
Molecular FormulaC26H32ClN5O3
Molecular Weight498.03 g/mol
Exact Mass497.22
IUPAC Name1-[3-chloro-5-[5-methyl-4-[methyl(oxan-4-yl)amino]-6-pyridin-4-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cc(Cl)cc(-c2nc(-c3ccncc3)c(C)c(N(C)C3CCOCC3)n2)c1
InChIInChI=1S/C26H32ClN5O3/c1-17-24(18-4-8-29-9-5-18)30-25(31-26(17)32(3)21-6-10-34-11-7-21)19-12-20(27)14-23(13-19)35-16-22(33)15-28-2/h4-5,8-9,12-14,21-22,28,33H,6-7,10-11,15-16H2,1-3H3
InChIKeyWENZRZBYRDFNNU-UHFFFAOYSA-N
XLogP3.74
TPSA92.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.03
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-5-[5-methyl-4-[methyl(oxan-4-yl)amino]-6-pyridin-4-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The IUPAC name of 1-[3-chloro-5-[5-methyl-4-[methyl(oxan-4-yl)amino]-6-pyridin-4-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (CID 85472685) is 1-[3-chloro-5-[5-methyl-4-[methyl(oxan-4-yl)amino]-6-pyridin-4-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.
What is the SMILES notation for 1-[3-chloro-5-[5-methyl-4-[methyl(oxan-4-yl)amino]-6-pyridin-4-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The canonical SMILES for 1-[3-chloro-5-[5-methyl-4-[methyl(oxan-4-yl)amino]-6-pyridin-4-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is CNCC(O)COc1cc(Cl)cc(-c2nc(-c3ccncc3)c(C)c(N(C)C3CCOCC3)n2)c1.
What is the InChIKey of 1-[3-chloro-5-[5-methyl-4-[methyl(oxan-4-yl)amino]-6-pyridin-4-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The InChIKey is WENZRZBYRDFNNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClN5O3/c1-17-24(18-4-8-29-9-5-18)30-25(31-26(17)32(3)21-6-10-34-11-7-21)19-12-20(27)14-23(13-19)35-16-22(33)15-28-2/h4-5,8-9,12-14,21-22,28,33H,6-7,10-11,15-16H2,1-3H3.
What are the key properties of 1-[3-chloro-5-[5-methyl-4-[methyl(oxan-4-yl)amino]-6-pyridin-4-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
1-[3-chloro-5-[5-methyl-4-[methyl(oxan-4-yl)amino]-6-pyridin-4-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 498.03 g/mol, XLogP of 3.74, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-5-[5-methyl-4-[methyl(oxan-4-yl)amino]-6-pyridin-4-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 85472685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).