1-[3-[4-(3,5-dimethylpyrazol-1-yl)-5-methyl-6-[[(3S)-oxolan-3-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

C24H32N6O3 — CID 168679337

IUPAC1-[3-[4-(3,5-dimethylpyrazol-1-yl)-5-methyl-6-[[(3S)-oxolan-3-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(N[C@H]3CCOC3)c(C)c(-n3nc(C)cc3C)n2)c1
InChIInChI=1S/C24H32N6O3/c1-15-10-16(2)30(29-15)24-17(3)22(26-19-8-9-32-13-19)27-23(28-24)18-6-5-7-21(11-18)33-14-20(31)12-25-4/h5-7,10-11,19-20,25,31H,8-9,12-14H2,1-4H3,(H,26,27,28)/t19-,20?/m0/s1
InChIKeyGCVFQUMNCDRDBY-XJDOXCRVSA-N
MW452.56 g/mol
LogP2.41
Rot. Bonds9

About 1-[3-[4-(3,5-dimethylpyrazol-1-yl)-5-methyl-6-[[(3S)-oxolan-3-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

1-[3-[4-(3,5-dimethylpyrazol-1-yl)-5-methyl-6-[[(3S)-oxolan-3-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 168679337) has the molecular formula C24H32N6O3 and a molecular weight of 452.56 g/mol. Its IUPAC name is 1-[3-[4-(3,5-dimethylpyrazol-1-yl)-5-methyl-6-[[(3S)-oxolan-3-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

Compound Name1-[3-[4-(3,5-dimethylpyrazol-1-yl)-5-methyl-6-[[(3S)-oxolan-3-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
PubChem CID168679337
Molecular FormulaC24H32N6O3
Molecular Weight452.56 g/mol
Exact Mass452.25
IUPAC Name1-[3-[4-(3,5-dimethylpyrazol-1-yl)-5-methyl-6-[[(3S)-oxolan-3-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(N[C@H]3CCOC3)c(C)c(-n3nc(C)cc3C)n2)c1
InChIInChI=1S/C24H32N6O3/c1-15-10-16(2)30(29-15)24-17(3)22(26-19-8-9-32-13-19)27-23(28-24)18-6-5-7-21(11-18)33-14-20(31)12-25-4/h5-7,10-11,19-20,25,31H,8-9,12-14H2,1-4H3,(H,26,27,28)/t19-,20?/m0/s1
InChIKeyGCVFQUMNCDRDBY-XJDOXCRVSA-N
XLogP2.41
TPSA106.35 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(3,5-dimethylpyrazol-1-yl)-5-methyl-6-[[(3S)-oxolan-3-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The IUPAC name of 1-[3-[4-(3,5-dimethylpyrazol-1-yl)-5-methyl-6-[[(3S)-oxolan-3-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (CID 168679337) is 1-[3-[4-(3,5-dimethylpyrazol-1-yl)-5-methyl-6-[[(3S)-oxolan-3-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.
What is the SMILES notation for 1-[3-[4-(3,5-dimethylpyrazol-1-yl)-5-methyl-6-[[(3S)-oxolan-3-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The canonical SMILES for 1-[3-[4-(3,5-dimethylpyrazol-1-yl)-5-methyl-6-[[(3S)-oxolan-3-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is CNCC(O)COc1cccc(-c2nc(N[C@H]3CCOC3)c(C)c(-n3nc(C)cc3C)n2)c1.
What is the InChIKey of 1-[3-[4-(3,5-dimethylpyrazol-1-yl)-5-methyl-6-[[(3S)-oxolan-3-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The InChIKey is GCVFQUMNCDRDBY-XJDOXCRVSA-N. The full InChI is InChI=1S/C24H32N6O3/c1-15-10-16(2)30(29-15)24-17(3)22(26-19-8-9-32-13-19)27-23(28-24)18-6-5-7-21(11-18)33-14-20(31)12-25-4/h5-7,10-11,19-20,25,31H,8-9,12-14H2,1-4H3,(H,26,27,28)/t19-,20?/m0/s1.
What are the key properties of 1-[3-[4-(3,5-dimethylpyrazol-1-yl)-5-methyl-6-[[(3S)-oxolan-3-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
1-[3-[4-(3,5-dimethylpyrazol-1-yl)-5-methyl-6-[[(3S)-oxolan-3-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 452.56 g/mol, XLogP of 2.41, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(3,5-dimethylpyrazol-1-yl)-5-methyl-6-[[(3S)-oxolan-3-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 168679337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).