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

C27H35ClN6O3 — CID 118881311

IUPAC1-[3-chloro-5-[4-[2-(dimethylamino)-4-pyridinyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cc(Cl)cc(-c2nc(-c3ccnc(N(C)C)c3)cc(N(C)C3CCOCC3)n2)c1
InChIInChI=1S/C27H35ClN6O3/c1-29-16-22(35)17-37-23-12-19(11-20(28)14-23)27-31-24(18-5-8-30-25(13-18)33(2)3)15-26(32-27)34(4)21-6-9-36-10-7-21/h5,8,11-15,21-22,29,35H,6-7,9-10,16-17H2,1-4H3
InChIKeyWUJHVNSKJJERFW-UHFFFAOYSA-N
MW527.07 g/mol
LogP3.50
Rot. Bonds10

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

1-[3-chloro-5-[4-[2-(dimethylamino)-4-pyridinyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 118881311) has the molecular formula C27H35ClN6O3 and a molecular weight of 527.07 g/mol. Its IUPAC name is 1-[3-chloro-5-[4-[2-(dimethylamino)-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-[2-(dimethylamino)-4-pyridinyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
PubChem CID118881311
Molecular FormulaC27H35ClN6O3
Molecular Weight527.07 g/mol
Exact Mass526.25
IUPAC Name1-[3-chloro-5-[4-[2-(dimethylamino)-4-pyridinyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cc(Cl)cc(-c2nc(-c3ccnc(N(C)C)c3)cc(N(C)C3CCOCC3)n2)c1
InChIInChI=1S/C27H35ClN6O3/c1-29-16-22(35)17-37-23-12-19(11-20(28)14-23)27-31-24(18-5-8-30-25(13-18)33(2)3)15-26(32-27)34(4)21-6-9-36-10-7-21/h5,8,11-15,21-22,29,35H,6-7,9-10,16-17H2,1-4H3
InChIKeyWUJHVNSKJJERFW-UHFFFAOYSA-N
XLogP3.50
TPSA95.87 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.07
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-5-[4-[2-(dimethylamino)-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-[2-(dimethylamino)-4-pyridinyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (CID 118881311) is 1-[3-chloro-5-[4-[2-(dimethylamino)-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-[2-(dimethylamino)-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-[2-(dimethylamino)-4-pyridinyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is CNCC(O)COc1cc(Cl)cc(-c2nc(-c3ccnc(N(C)C)c3)cc(N(C)C3CCOCC3)n2)c1.
What is the InChIKey of 1-[3-chloro-5-[4-[2-(dimethylamino)-4-pyridinyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The InChIKey is WUJHVNSKJJERFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35ClN6O3/c1-29-16-22(35)17-37-23-12-19(11-20(28)14-23)27-31-24(18-5-8-30-25(13-18)33(2)3)15-26(32-27)34(4)21-6-9-36-10-7-21/h5,8,11-15,21-22,29,35H,6-7,9-10,16-17H2,1-4H3.
What are the key properties of 1-[3-chloro-5-[4-[2-(dimethylamino)-4-pyridinyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
1-[3-chloro-5-[4-[2-(dimethylamino)-4-pyridinyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 527.07 g/mol, XLogP of 3.50, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-5-[4-[2-(dimethylamino)-4-pyridinyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 118881311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).