1-[3-chloro-5-[5-methyl-4-[methyl(oxan-4-yl)amino]-6-([1,2,4]triazolo[4,3-a]pyridin-7-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

C27H32ClN7O3 — CID 85473055

IUPAC1-[3-chloro-5-[5-methyl-4-[methyl(oxan-4-yl)amino]-6-([1,2,4]triazolo[4,3-a]pyridin-7-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cc(Cl)cc(-c2nc(-c3ccn4cnnc4c3)c(C)c(N(C)C3CCOCC3)n2)c1
InChIInChI=1S/C27H32ClN7O3/c1-17-25(18-4-7-35-16-30-33-24(35)12-18)31-26(32-27(17)34(3)21-5-8-37-9-6-21)19-10-20(28)13-23(11-19)38-15-22(36)14-29-2/h4,7,10-13,16,21-22,29,36H,5-6,8-9,14-15H2,1-3H3
InChIKeyXXCAQOMSCRVPAS-UHFFFAOYSA-N
MW538.05 g/mol
LogP3.39
Rot. Bonds9

About 1-[3-chloro-5-[5-methyl-4-[methyl(oxan-4-yl)amino]-6-([1,2,4]triazolo[4,3-a]pyridin-7-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

1-[3-chloro-5-[5-methyl-4-[methyl(oxan-4-yl)amino]-6-([1,2,4]triazolo[4,3-a]pyridin-7-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 85473055) has the molecular formula C27H32ClN7O3 and a molecular weight of 538.05 g/mol. Its IUPAC name is 1-[3-chloro-5-[5-methyl-4-[methyl(oxan-4-yl)amino]-6-([1,2,4]triazolo[4,3-a]pyridin-7-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

Compound Name1-[3-chloro-5-[5-methyl-4-[methyl(oxan-4-yl)amino]-6-([1,2,4]triazolo[4,3-a]pyridin-7-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
PubChem CID85473055
Molecular FormulaC27H32ClN7O3
Molecular Weight538.05 g/mol
Exact Mass537.23
IUPAC Name1-[3-chloro-5-[5-methyl-4-[methyl(oxan-4-yl)amino]-6-([1,2,4]triazolo[4,3-a]pyridin-7-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cc(Cl)cc(-c2nc(-c3ccn4cnnc4c3)c(C)c(N(C)C3CCOCC3)n2)c1
InChIInChI=1S/C27H32ClN7O3/c1-17-25(18-4-7-35-16-30-33-24(35)12-18)31-26(32-27(17)34(3)21-5-8-37-9-6-21)19-10-20(28)13-23(11-19)38-15-22(36)14-29-2/h4,7,10-13,16,21-22,29,36H,5-6,8-9,14-15H2,1-3H3
InChIKeyXXCAQOMSCRVPAS-UHFFFAOYSA-N
XLogP3.39
TPSA109.93 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.05
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-[3-chloro-5-[5-methyl-4-[methyl(oxan-4-yl)amino]-6-([1,2,4]triazolo[4,3-a]pyridin-7-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol with MolForge

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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-([1,2,4]triazolo[4,3-a]pyridin-7-yl)pyrimidin-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-([1,2,4]triazolo[4,3-a]pyridin-7-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (CID 85473055) is 1-[3-chloro-5-[5-methyl-4-[methyl(oxan-4-yl)amino]-6-([1,2,4]triazolo[4,3-a]pyridin-7-yl)pyrimidin-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-([1,2,4]triazolo[4,3-a]pyridin-7-yl)pyrimidin-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-([1,2,4]triazolo[4,3-a]pyridin-7-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is CNCC(O)COc1cc(Cl)cc(-c2nc(-c3ccn4cnnc4c3)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-([1,2,4]triazolo[4,3-a]pyridin-7-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The InChIKey is XXCAQOMSCRVPAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN7O3/c1-17-25(18-4-7-35-16-30-33-24(35)12-18)31-26(32-27(17)34(3)21-5-8-37-9-6-21)19-10-20(28)13-23(11-19)38-15-22(36)14-29-2/h4,7,10-13,16,21-22,29,36H,5-6,8-9,14-15H2,1-3H3.
What are the key properties of 1-[3-chloro-5-[5-methyl-4-[methyl(oxan-4-yl)amino]-6-([1,2,4]triazolo[4,3-a]pyridin-7-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
1-[3-chloro-5-[5-methyl-4-[methyl(oxan-4-yl)amino]-6-([1,2,4]triazolo[4,3-a]pyridin-7-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 538.05 g/mol, XLogP of 3.39, 9 rotatable bonds, 2 hydrogen bond donors, and 10 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-([1,2,4]triazolo[4,3-a]pyridin-7-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 85473055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).