1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)piperazin-1-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

C27H35N9O3 — CID 118881130

IUPAC1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)piperazin-1-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(-c3c(C)noc3C)cc(N3CCN(n4c(C)nnc4C)CC3)n2)c1
InChIInChI=1S/C27H35N9O3/c1-17-26(18(2)39-33-17)24-14-25(34-9-11-35(12-10-34)36-19(3)31-32-20(36)4)30-27(29-24)21-7-6-8-23(13-21)38-16-22(37)15-28-5/h6-8,13-14,22,28,37H,9-12,15-16H2,1-5H3
InChIKeyLNNYCZAEYIEKNI-UHFFFAOYSA-N
MW533.64 g/mol
LogP2.04
Rot. Bonds9

About 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)piperazin-1-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)piperazin-1-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 118881130) has the molecular formula C27H35N9O3 and a molecular weight of 533.64 g/mol. Its IUPAC name is 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)piperazin-1-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

Compound Name1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)piperazin-1-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
PubChem CID118881130
Molecular FormulaC27H35N9O3
Molecular Weight533.64 g/mol
Exact Mass533.29
IUPAC Name1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)piperazin-1-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(-c3c(C)noc3C)cc(N3CCN(n4c(C)nnc4C)CC3)n2)c1
InChIInChI=1S/C27H35N9O3/c1-17-26(18(2)39-33-17)24-14-25(34-9-11-35(12-10-34)36-19(3)31-32-20(36)4)30-27(29-24)21-7-6-8-23(13-21)38-16-22(37)15-28-5/h6-8,13-14,22,28,37H,9-12,15-16H2,1-5H3
InChIKeyLNNYCZAEYIEKNI-UHFFFAOYSA-N
XLogP2.04
TPSA130.49 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.64
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)piperazin-1-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-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)piperazin-1-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The IUPAC name of 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)piperazin-1-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (CID 118881130) is 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)piperazin-1-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.
What is the SMILES notation for 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)piperazin-1-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The canonical SMILES for 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)piperazin-1-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is CNCC(O)COc1cccc(-c2nc(-c3c(C)noc3C)cc(N3CCN(n4c(C)nnc4C)CC3)n2)c1.
What is the InChIKey of 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)piperazin-1-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The InChIKey is LNNYCZAEYIEKNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N9O3/c1-17-26(18(2)39-33-17)24-14-25(34-9-11-35(12-10-34)36-19(3)31-32-20(36)4)30-27(29-24)21-7-6-8-23(13-21)38-16-22(37)15-28-5/h6-8,13-14,22,28,37H,9-12,15-16H2,1-5H3.
What are the key properties of 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)piperazin-1-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)piperazin-1-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 533.64 g/mol, XLogP of 2.04, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)piperazin-1-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 118881130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).