1-[3-chloro-5-(4-morpholin-4-yl-6-pyridin-4-ylpyrimidin-2-yl)phenoxy]-3-(methylamino)propan-2-ol

C23H26ClN5O3 — CID 118881330

IUPAC1-[3-chloro-5-(4-morpholin-4-yl-6-pyridin-4-ylpyrimidin-2-yl)phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cc(Cl)cc(-c2nc(-c3ccncc3)cc(N3CCOCC3)n2)c1
InChIInChI=1S/C23H26ClN5O3/c1-25-14-19(30)15-32-20-11-17(10-18(24)12-20)23-27-21(16-2-4-26-5-3-16)13-22(28-23)29-6-8-31-9-7-29/h2-5,10-13,19,25,30H,6-9,14-15H2,1H3
InChIKeyNFUXMHAMVXNKGQ-UHFFFAOYSA-N
MW455.95 g/mol
LogP2.65
Rot. Bonds8

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

1-[3-chloro-5-(4-morpholin-4-yl-6-pyridin-4-ylpyrimidin-2-yl)phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 118881330) has the molecular formula C23H26ClN5O3 and a molecular weight of 455.95 g/mol. Its IUPAC name is 1-[3-chloro-5-(4-morpholin-4-yl-6-pyridin-4-ylpyrimidin-2-yl)phenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

Compound Name1-[3-chloro-5-(4-morpholin-4-yl-6-pyridin-4-ylpyrimidin-2-yl)phenoxy]-3-(methylamino)propan-2-ol
PubChem CID118881330
Molecular FormulaC23H26ClN5O3
Molecular Weight455.95 g/mol
Exact Mass455.17
IUPAC Name1-[3-chloro-5-(4-morpholin-4-yl-6-pyridin-4-ylpyrimidin-2-yl)phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cc(Cl)cc(-c2nc(-c3ccncc3)cc(N3CCOCC3)n2)c1
InChIInChI=1S/C23H26ClN5O3/c1-25-14-19(30)15-32-20-11-17(10-18(24)12-20)23-27-21(16-2-4-26-5-3-16)13-22(28-23)29-6-8-31-9-7-29/h2-5,10-13,19,25,30H,6-9,14-15H2,1H3
InChIKeyNFUXMHAMVXNKGQ-UHFFFAOYSA-N
XLogP2.65
TPSA92.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.95
LogP ≤ 52.65
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-(4-morpholin-4-yl-6-pyridin-4-ylpyrimidin-2-yl)phenoxy]-3-(methylamino)propan-2-ol?
The IUPAC name of 1-[3-chloro-5-(4-morpholin-4-yl-6-pyridin-4-ylpyrimidin-2-yl)phenoxy]-3-(methylamino)propan-2-ol (CID 118881330) is 1-[3-chloro-5-(4-morpholin-4-yl-6-pyridin-4-ylpyrimidin-2-yl)phenoxy]-3-(methylamino)propan-2-ol.
What is the SMILES notation for 1-[3-chloro-5-(4-morpholin-4-yl-6-pyridin-4-ylpyrimidin-2-yl)phenoxy]-3-(methylamino)propan-2-ol?
The canonical SMILES for 1-[3-chloro-5-(4-morpholin-4-yl-6-pyridin-4-ylpyrimidin-2-yl)phenoxy]-3-(methylamino)propan-2-ol is CNCC(O)COc1cc(Cl)cc(-c2nc(-c3ccncc3)cc(N3CCOCC3)n2)c1.
What is the InChIKey of 1-[3-chloro-5-(4-morpholin-4-yl-6-pyridin-4-ylpyrimidin-2-yl)phenoxy]-3-(methylamino)propan-2-ol?
The InChIKey is NFUXMHAMVXNKGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN5O3/c1-25-14-19(30)15-32-20-11-17(10-18(24)12-20)23-27-21(16-2-4-26-5-3-16)13-22(28-23)29-6-8-31-9-7-29/h2-5,10-13,19,25,30H,6-9,14-15H2,1H3.
What are the key properties of 1-[3-chloro-5-(4-morpholin-4-yl-6-pyridin-4-ylpyrimidin-2-yl)phenoxy]-3-(methylamino)propan-2-ol?
1-[3-chloro-5-(4-morpholin-4-yl-6-pyridin-4-ylpyrimidin-2-yl)phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 455.95 g/mol, XLogP of 2.65, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-5-(4-morpholin-4-yl-6-pyridin-4-ylpyrimidin-2-yl)phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 118881330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).