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

C24H28ClN5O3 — CID 118883883

IUPAC1-[3-chloro-5-[5-methyl-4-[[(3R)-oxolan-3-yl]amino]-6-pyridin-4-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cc(Cl)cc(-c2nc(N[C@@H]3CCOC3)c(C)c(-c3ccncc3)n2)c1
InChIInChI=1S/C24H28ClN5O3/c1-15-22(16-3-6-27-7-4-16)29-24(30-23(15)28-19-5-8-32-13-19)17-9-18(25)11-21(10-17)33-14-20(31)12-26-2/h3-4,6-7,9-11,19-20,26,31H,5,8,12-14H2,1-2H3,(H,28,29,30)/t19-,20?/m1/s1
InChIKeyRPRSAYBGJQYSRT-FIWHBWSRSA-N
MW469.97 g/mol
LogP3.33
Rot. Bonds9

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

1-[3-chloro-5-[5-methyl-4-[[(3R)-oxolan-3-yl]amino]-6-pyridin-4-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 118883883) has the molecular formula C24H28ClN5O3 and a molecular weight of 469.97 g/mol. Its IUPAC name is 1-[3-chloro-5-[5-methyl-4-[[(3R)-oxolan-3-yl]amino]-6-pyridin-4-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

Compound Name1-[3-chloro-5-[5-methyl-4-[[(3R)-oxolan-3-yl]amino]-6-pyridin-4-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
PubChem CID118883883
Molecular FormulaC24H28ClN5O3
Molecular Weight469.97 g/mol
Exact Mass469.19
IUPAC Name1-[3-chloro-5-[5-methyl-4-[[(3R)-oxolan-3-yl]amino]-6-pyridin-4-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cc(Cl)cc(-c2nc(N[C@@H]3CCOC3)c(C)c(-c3ccncc3)n2)c1
InChIInChI=1S/C24H28ClN5O3/c1-15-22(16-3-6-27-7-4-16)29-24(30-23(15)28-19-5-8-32-13-19)17-9-18(25)11-21(10-17)33-14-20(31)12-26-2/h3-4,6-7,9-11,19-20,26,31H,5,8,12-14H2,1-2H3,(H,28,29,30)/t19-,20?/m1/s1
InChIKeyRPRSAYBGJQYSRT-FIWHBWSRSA-N
XLogP3.33
TPSA101.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.97
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-5-[5-methyl-4-[[(3R)-oxolan-3-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-[[(3R)-oxolan-3-yl]amino]-6-pyridin-4-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (CID 118883883) is 1-[3-chloro-5-[5-methyl-4-[[(3R)-oxolan-3-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-[[(3R)-oxolan-3-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-[[(3R)-oxolan-3-yl]amino]-6-pyridin-4-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is CNCC(O)COc1cc(Cl)cc(-c2nc(N[C@@H]3CCOC3)c(C)c(-c3ccncc3)n2)c1.
What is the InChIKey of 1-[3-chloro-5-[5-methyl-4-[[(3R)-oxolan-3-yl]amino]-6-pyridin-4-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The InChIKey is RPRSAYBGJQYSRT-FIWHBWSRSA-N. The full InChI is InChI=1S/C24H28ClN5O3/c1-15-22(16-3-6-27-7-4-16)29-24(30-23(15)28-19-5-8-32-13-19)17-9-18(25)11-21(10-17)33-14-20(31)12-26-2/h3-4,6-7,9-11,19-20,26,31H,5,8,12-14H2,1-2H3,(H,28,29,30)/t19-,20?/m1/s1.
What are the key properties of 1-[3-chloro-5-[5-methyl-4-[[(3R)-oxolan-3-yl]amino]-6-pyridin-4-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
1-[3-chloro-5-[5-methyl-4-[[(3R)-oxolan-3-yl]amino]-6-pyridin-4-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 469.97 g/mol, XLogP of 3.33, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-5-[5-methyl-4-[[(3R)-oxolan-3-yl]amino]-6-pyridin-4-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 118883883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).