3-(dimethylamino)-5-[[6-[6-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-methyl-2-pyridinyl]-3-pyridinyl]amino]phenol

C27H28FN7O2 — CID 25069801

IUPAC3-(dimethylamino)-5-[[6-[6-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-methyl-2-pyridinyl]-3-pyridinyl]amino]phenol
SMILESCc1ccc(-c2ccc(Nc3cc(O)cc(N(C)C)c3)cn2)nc1-c1ncc(F)c(N2CCOCC2)n1
InChIInChI=1S/C27H28FN7O2/c1-17-4-6-24(32-25(17)26-30-16-22(28)27(33-26)35-8-10-37-11-9-35)23-7-5-18(15-29-23)31-19-12-20(34(2)3)14-21(36)13-19/h4-7,12-16,31,36H,8-11H2,1-3H3
InChIKeyIDLWGBNCFPAMQH-UHFFFAOYSA-N
MW501.57 g/mol
LogP4.40
Rot. Bonds6

About 3-(dimethylamino)-5-[[6-[6-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-methyl-2-pyridinyl]-3-pyridinyl]amino]phenol

3-(dimethylamino)-5-[[6-[6-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-methyl-2-pyridinyl]-3-pyridinyl]amino]phenol (PubChem CID 25069801) has the molecular formula C27H28FN7O2 and a molecular weight of 501.57 g/mol. Its IUPAC name is 3-(dimethylamino)-5-[[6-[6-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-methyl-2-pyridinyl]-3-pyridinyl]amino]phenol.

Molecular Properties

Compound Name3-(dimethylamino)-5-[[6-[6-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-methyl-2-pyridinyl]-3-pyridinyl]amino]phenol
PubChem CID25069801
Molecular FormulaC27H28FN7O2
Molecular Weight501.57 g/mol
Exact Mass501.23
IUPAC Name3-(dimethylamino)-5-[[6-[6-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-methyl-2-pyridinyl]-3-pyridinyl]amino]phenol
SMILESCc1ccc(-c2ccc(Nc3cc(O)cc(N(C)C)c3)cn2)nc1-c1ncc(F)c(N2CCOCC2)n1
InChIInChI=1S/C27H28FN7O2/c1-17-4-6-24(32-25(17)26-30-16-22(28)27(33-26)35-8-10-37-11-9-35)23-7-5-18(15-29-23)31-19-12-20(34(2)3)14-21(36)13-19/h4-7,12-16,31,36H,8-11H2,1-3H3
InChIKeyIDLWGBNCFPAMQH-UHFFFAOYSA-N
XLogP4.40
TPSA99.53 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.57
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)-5-[[6-[6-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-methyl-2-pyridinyl]-3-pyridinyl]amino]phenol?
The IUPAC name of 3-(dimethylamino)-5-[[6-[6-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-methyl-2-pyridinyl]-3-pyridinyl]amino]phenol (CID 25069801) is 3-(dimethylamino)-5-[[6-[6-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-methyl-2-pyridinyl]-3-pyridinyl]amino]phenol.
What is the SMILES notation for 3-(dimethylamino)-5-[[6-[6-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-methyl-2-pyridinyl]-3-pyridinyl]amino]phenol?
The canonical SMILES for 3-(dimethylamino)-5-[[6-[6-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-methyl-2-pyridinyl]-3-pyridinyl]amino]phenol is Cc1ccc(-c2ccc(Nc3cc(O)cc(N(C)C)c3)cn2)nc1-c1ncc(F)c(N2CCOCC2)n1.
What is the InChIKey of 3-(dimethylamino)-5-[[6-[6-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-methyl-2-pyridinyl]-3-pyridinyl]amino]phenol?
The InChIKey is IDLWGBNCFPAMQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN7O2/c1-17-4-6-24(32-25(17)26-30-16-22(28)27(33-26)35-8-10-37-11-9-35)23-7-5-18(15-29-23)31-19-12-20(34(2)3)14-21(36)13-19/h4-7,12-16,31,36H,8-11H2,1-3H3.
What are the key properties of 3-(dimethylamino)-5-[[6-[6-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-methyl-2-pyridinyl]-3-pyridinyl]amino]phenol?
3-(dimethylamino)-5-[[6-[6-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-methyl-2-pyridinyl]-3-pyridinyl]amino]phenol has a molecular weight of 501.57 g/mol, XLogP of 4.40, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-5-[[6-[6-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-methyl-2-pyridinyl]-3-pyridinyl]amino]phenol is sourced from PubChem (CID 25069801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).