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

C25H30ClN5O3 — CID 118881176

IUPAC1-[3-chloro-5-[5-methyl-4-[methyl-[(3S)-oxolan-3-yl]amino]-6-pyridin-4-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cc(Cl)cc(-c2nc(-c3ccncc3)c(C)c(N(C)[C@H]3CCOC3)n2)c1
InChIInChI=1S/C25H30ClN5O3/c1-16-23(17-4-7-28-8-5-17)29-24(30-25(16)31(3)20-6-9-33-14-20)18-10-19(26)12-22(11-18)34-15-21(32)13-27-2/h4-5,7-8,10-12,20-21,27,32H,6,9,13-15H2,1-3H3/t20-,21?/m0/s1
InChIKeyREUZCNLQZMURBB-BGERDNNASA-N
MW484.00 g/mol
LogP3.35
Rot. Bonds9

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

1-[3-chloro-5-[5-methyl-4-[methyl-[(3S)-oxolan-3-yl]amino]-6-pyridin-4-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 118881176) has the molecular formula C25H30ClN5O3 and a molecular weight of 484.00 g/mol. Its IUPAC name is 1-[3-chloro-5-[5-methyl-4-[methyl-[(3S)-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-[methyl-[(3S)-oxolan-3-yl]amino]-6-pyridin-4-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
PubChem CID118881176
Molecular FormulaC25H30ClN5O3
Molecular Weight484.00 g/mol
Exact Mass483.20
IUPAC Name1-[3-chloro-5-[5-methyl-4-[methyl-[(3S)-oxolan-3-yl]amino]-6-pyridin-4-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cc(Cl)cc(-c2nc(-c3ccncc3)c(C)c(N(C)[C@H]3CCOC3)n2)c1
InChIInChI=1S/C25H30ClN5O3/c1-16-23(17-4-7-28-8-5-17)29-24(30-25(16)31(3)20-6-9-33-14-20)18-10-19(26)12-22(11-18)34-15-21(32)13-27-2/h4-5,7-8,10-12,20-21,27,32H,6,9,13-15H2,1-3H3/t20-,21?/m0/s1
InChIKeyREUZCNLQZMURBB-BGERDNNASA-N
XLogP3.35
TPSA92.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.00
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-5-[5-methyl-4-[methyl-[(3S)-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-[methyl-[(3S)-oxolan-3-yl]amino]-6-pyridin-4-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (CID 118881176) is 1-[3-chloro-5-[5-methyl-4-[methyl-[(3S)-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-[methyl-[(3S)-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-[methyl-[(3S)-oxolan-3-yl]amino]-6-pyridin-4-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is CNCC(O)COc1cc(Cl)cc(-c2nc(-c3ccncc3)c(C)c(N(C)[C@H]3CCOC3)n2)c1.
What is the InChIKey of 1-[3-chloro-5-[5-methyl-4-[methyl-[(3S)-oxolan-3-yl]amino]-6-pyridin-4-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The InChIKey is REUZCNLQZMURBB-BGERDNNASA-N. The full InChI is InChI=1S/C25H30ClN5O3/c1-16-23(17-4-7-28-8-5-17)29-24(30-25(16)31(3)20-6-9-33-14-20)18-10-19(26)12-22(11-18)34-15-21(32)13-27-2/h4-5,7-8,10-12,20-21,27,32H,6,9,13-15H2,1-3H3/t20-,21?/m0/s1.
What are the key properties of 1-[3-chloro-5-[5-methyl-4-[methyl-[(3S)-oxolan-3-yl]amino]-6-pyridin-4-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
1-[3-chloro-5-[5-methyl-4-[methyl-[(3S)-oxolan-3-yl]amino]-6-pyridin-4-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 484.00 g/mol, XLogP of 3.35, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-5-[5-methyl-4-[methyl-[(3S)-oxolan-3-yl]amino]-6-pyridin-4-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 118881176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).