1-[3-chloro-5-[4-(3-cyclopropyl-4-pyridinyl)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

C28H34ClN5O3 — CID 118881227

IUPAC1-[3-chloro-5-[4-(3-cyclopropyl-4-pyridinyl)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cc(Cl)cc(-c2nc(-c3ccncc3C3CC3)cc(N(C)C3CCOCC3)n2)c1
InChIInChI=1S/C28H34ClN5O3/c1-30-15-22(35)17-37-23-12-19(11-20(29)13-23)28-32-26(24-5-8-31-16-25(24)18-3-4-18)14-27(33-28)34(2)21-6-9-36-10-7-21/h5,8,11-14,16,18,21-22,30,35H,3-4,6-7,9-10,15,17H2,1-2H3
InChIKeyPRPCODPXUXNTJA-UHFFFAOYSA-N
MW524.07 g/mol
LogP4.31
Rot. Bonds10

About 1-[3-chloro-5-[4-(3-cyclopropyl-4-pyridinyl)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

1-[3-chloro-5-[4-(3-cyclopropyl-4-pyridinyl)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 118881227) has the molecular formula C28H34ClN5O3 and a molecular weight of 524.07 g/mol. Its IUPAC name is 1-[3-chloro-5-[4-(3-cyclopropyl-4-pyridinyl)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

Compound Name1-[3-chloro-5-[4-(3-cyclopropyl-4-pyridinyl)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
PubChem CID118881227
Molecular FormulaC28H34ClN5O3
Molecular Weight524.07 g/mol
Exact Mass523.24
IUPAC Name1-[3-chloro-5-[4-(3-cyclopropyl-4-pyridinyl)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cc(Cl)cc(-c2nc(-c3ccncc3C3CC3)cc(N(C)C3CCOCC3)n2)c1
InChIInChI=1S/C28H34ClN5O3/c1-30-15-22(35)17-37-23-12-19(11-20(29)13-23)28-32-26(24-5-8-31-16-25(24)18-3-4-18)14-27(33-28)34(2)21-6-9-36-10-7-21/h5,8,11-14,16,18,21-22,30,35H,3-4,6-7,9-10,15,17H2,1-2H3
InChIKeyPRPCODPXUXNTJA-UHFFFAOYSA-N
XLogP4.31
TPSA92.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.07
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

US10633389, Example 54-1
CID 85472562
US10633389, Example 67-1
CID 85472932
US10633389, Example 587-1a
CID 118881289
US10633389, Example 613-1a
CID 118881317
US10633389, Example 654-1a
CID 118881346
US10633389, Example 636-1a
CID 118883037
US10633389, Example 348-1a
CID 118883625
US10633389, Example 626-1a
CID 118883918
US10633389, Example 10-1
CID 85471637
US10633389, Example 11-1
CID 85471638
US10633389, Example 13-1
CID 85471640
US10633389, Example 18-1
CID 85471765

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-5-[4-(3-cyclopropyl-4-pyridinyl)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The IUPAC name of 1-[3-chloro-5-[4-(3-cyclopropyl-4-pyridinyl)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (CID 118881227) is 1-[3-chloro-5-[4-(3-cyclopropyl-4-pyridinyl)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.
What is the SMILES notation for 1-[3-chloro-5-[4-(3-cyclopropyl-4-pyridinyl)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The canonical SMILES for 1-[3-chloro-5-[4-(3-cyclopropyl-4-pyridinyl)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is CNCC(O)COc1cc(Cl)cc(-c2nc(-c3ccncc3C3CC3)cc(N(C)C3CCOCC3)n2)c1.
What is the InChIKey of 1-[3-chloro-5-[4-(3-cyclopropyl-4-pyridinyl)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The InChIKey is PRPCODPXUXNTJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34ClN5O3/c1-30-15-22(35)17-37-23-12-19(11-20(29)13-23)28-32-26(24-5-8-31-16-25(24)18-3-4-18)14-27(33-28)34(2)21-6-9-36-10-7-21/h5,8,11-14,16,18,21-22,30,35H,3-4,6-7,9-10,15,17H2,1-2H3.
What are the key properties of 1-[3-chloro-5-[4-(3-cyclopropyl-4-pyridinyl)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
1-[3-chloro-5-[4-(3-cyclopropyl-4-pyridinyl)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 524.07 g/mol, XLogP of 4.31, 10 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-(3-cyclopropyl-4-pyridinyl)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 118881227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).