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1-[2-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[(2-methyloxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

C26H34ClN5O4 — CID 118883691

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-[2-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[(2-methyloxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(NC3CCOC(C)C3)c(C)c(-c3c(C)noc3C)n2)c1Cl
InChIInChI=1S/C26H34ClN5O4/c1-14-11-18(9-10-34-14)29-25-15(2)24(22-16(3)32-36-17(22)4)30-26(31-25)20-7-6-8-21(23(20)27)35-13-19(33)12-28-5/h6-8,14,18-19,28,33H,9-13H2,1-5H3,(H,29,30,31)
InChIKeyHGWNYVOHFAREAT-UHFFFAOYSA-N
MW516.04 g/mol
LogP4.32
Rot. Bonds9

About 1-[2-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[(2-methyloxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

1-[2-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[(2-methyloxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 118883691) has the molecular formula C26H34ClN5O4 and a molecular weight of 516.04 g/mol. Its IUPAC name is 1-[2-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[(2-methyloxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

Compound Name1-[2-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[(2-methyloxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
PubChem CID118883691
Molecular FormulaC26H34ClN5O4
Molecular Weight516.04 g/mol
Exact Mass515.23
IUPAC Name1-[2-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[(2-methyloxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(NC3CCOC(C)C3)c(C)c(-c3c(C)noc3C)n2)c1Cl
InChIInChI=1S/C26H34ClN5O4/c1-14-11-18(9-10-34-14)29-25-15(2)24(22-16(3)32-36-17(22)4)30-26(31-25)20-7-6-8-21(23(20)27)35-13-19(33)12-28-5/h6-8,14,18-19,28,33H,9-13H2,1-5H3,(H,29,30,31)
InChIKeyHGWNYVOHFAREAT-UHFFFAOYSA-N
XLogP4.32
TPSA114.56 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.04
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-[2-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[(2-methyloxan-4-yl)amino]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-[2-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[(2-methyloxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The IUPAC name of 1-[2-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[(2-methyloxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (CID 118883691) is 1-[2-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[(2-methyloxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.
What is the SMILES notation for 1-[2-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[(2-methyloxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The canonical SMILES for 1-[2-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[(2-methyloxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is CNCC(O)COc1cccc(-c2nc(NC3CCOC(C)C3)c(C)c(-c3c(C)noc3C)n2)c1Cl.
What is the InChIKey of 1-[2-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[(2-methyloxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The InChIKey is HGWNYVOHFAREAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34ClN5O4/c1-14-11-18(9-10-34-14)29-25-15(2)24(22-16(3)32-36-17(22)4)30-26(31-25)20-7-6-8-21(23(20)27)35-13-19(33)12-28-5/h6-8,14,18-19,28,33H,9-13H2,1-5H3,(H,29,30,31).
What are the key properties of 1-[2-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[(2-methyloxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
1-[2-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[(2-methyloxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 516.04 g/mol, XLogP of 4.32, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[(2-methyloxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 118883691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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