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

C28H37ClN6O3 — CID 118881315

IUPAC1-[3-chloro-5-[4-[6-(dimethylamino)-3-pyridinyl]-5-methyl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cc(Cl)cc(-c2nc(-c3ccc(N(C)C)nc3)c(C)c(N(C)C3CCOCC3)n2)c1
InChIInChI=1S/C28H37ClN6O3/c1-18-26(19-6-7-25(31-15-19)34(3)4)32-27(33-28(18)35(5)22-8-10-37-11-9-22)20-12-21(29)14-24(13-20)38-17-23(36)16-30-2/h6-7,12-15,22-23,30,36H,8-11,16-17H2,1-5H3
InChIKeyOHWQNLKXSGFZLM-UHFFFAOYSA-N
MW541.10 g/mol
LogP3.81
Rot. Bonds10

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

1-[3-chloro-5-[4-[6-(dimethylamino)-3-pyridinyl]-5-methyl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 118881315) has the molecular formula C28H37ClN6O3 and a molecular weight of 541.10 g/mol. Its IUPAC name is 1-[3-chloro-5-[4-[6-(dimethylamino)-3-pyridinyl]-5-methyl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

Compound Name1-[3-chloro-5-[4-[6-(dimethylamino)-3-pyridinyl]-5-methyl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
PubChem CID118881315
Molecular FormulaC28H37ClN6O3
Molecular Weight541.10 g/mol
Exact Mass540.26
IUPAC Name1-[3-chloro-5-[4-[6-(dimethylamino)-3-pyridinyl]-5-methyl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cc(Cl)cc(-c2nc(-c3ccc(N(C)C)nc3)c(C)c(N(C)C3CCOCC3)n2)c1
InChIInChI=1S/C28H37ClN6O3/c1-18-26(19-6-7-25(31-15-19)34(3)4)32-27(33-28(18)35(5)22-8-10-37-11-9-22)20-12-21(29)14-24(13-20)38-17-23(36)16-30-2/h6-7,12-15,22-23,30,36H,8-11,16-17H2,1-5H3
InChIKeyOHWQNLKXSGFZLM-UHFFFAOYSA-N
XLogP3.81
TPSA95.87 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.10
LogP ≤ 53.81
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-[6-(dimethylamino)-3-pyridinyl]-5-methyl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The IUPAC name of 1-[3-chloro-5-[4-[6-(dimethylamino)-3-pyridinyl]-5-methyl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (CID 118881315) is 1-[3-chloro-5-[4-[6-(dimethylamino)-3-pyridinyl]-5-methyl-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-[6-(dimethylamino)-3-pyridinyl]-5-methyl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The canonical SMILES for 1-[3-chloro-5-[4-[6-(dimethylamino)-3-pyridinyl]-5-methyl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is CNCC(O)COc1cc(Cl)cc(-c2nc(-c3ccc(N(C)C)nc3)c(C)c(N(C)C3CCOCC3)n2)c1.
What is the InChIKey of 1-[3-chloro-5-[4-[6-(dimethylamino)-3-pyridinyl]-5-methyl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The InChIKey is OHWQNLKXSGFZLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37ClN6O3/c1-18-26(19-6-7-25(31-15-19)34(3)4)32-27(33-28(18)35(5)22-8-10-37-11-9-22)20-12-21(29)14-24(13-20)38-17-23(36)16-30-2/h6-7,12-15,22-23,30,36H,8-11,16-17H2,1-5H3.
What are the key properties of 1-[3-chloro-5-[4-[6-(dimethylamino)-3-pyridinyl]-5-methyl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
1-[3-chloro-5-[4-[6-(dimethylamino)-3-pyridinyl]-5-methyl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 541.10 g/mol, XLogP of 3.81, 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-[6-(dimethylamino)-3-pyridinyl]-5-methyl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 118881315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).