2-[4-(dimethylamino)-1-[(4-ethoxy-2,6-difluorophenyl)methyl]pyrazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine

C24H25F2N7O2 — CID 86580572

IUPAC2-[4-(dimethylamino)-1-[(4-ethoxy-2,6-difluorophenyl)methyl]pyrazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine
SMILESCCOc1cc(F)c(Cn2cc(N(C)C)c(-c3ncc(OC)c(Nc4ccncc4)n3)n2)c(F)c1
InChIInChI=1S/C24H25F2N7O2/c1-5-35-16-10-18(25)17(19(26)11-16)13-33-14-20(32(2)3)22(31-33)24-28-12-21(34-4)23(30-24)29-15-6-8-27-9-7-15/h6-12,14H,5,13H2,1-4H3,(H,27,28,29,30)
InChIKeyTYXHNCNKIXBYQD-UHFFFAOYSA-N
MW481.51 g/mol
LogP4.28
Rot. Bonds9

About 2-[4-(dimethylamino)-1-[(4-ethoxy-2,6-difluorophenyl)methyl]pyrazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine

2-[4-(dimethylamino)-1-[(4-ethoxy-2,6-difluorophenyl)methyl]pyrazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine (PubChem CID 86580572) has the molecular formula C24H25F2N7O2 and a molecular weight of 481.51 g/mol. Its IUPAC name is 2-[4-(dimethylamino)-1-[(4-ethoxy-2,6-difluorophenyl)methyl]pyrazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine.

Molecular Properties

Compound Name2-[4-(dimethylamino)-1-[(4-ethoxy-2,6-difluorophenyl)methyl]pyrazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine
PubChem CID86580572
Molecular FormulaC24H25F2N7O2
Molecular Weight481.51 g/mol
Exact Mass481.20
IUPAC Name2-[4-(dimethylamino)-1-[(4-ethoxy-2,6-difluorophenyl)methyl]pyrazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine
SMILESCCOc1cc(F)c(Cn2cc(N(C)C)c(-c3ncc(OC)c(Nc4ccncc4)n3)n2)c(F)c1
InChIInChI=1S/C24H25F2N7O2/c1-5-35-16-10-18(25)17(19(26)11-16)13-33-14-20(32(2)3)22(31-33)24-28-12-21(34-4)23(30-24)29-15-6-8-27-9-7-15/h6-12,14H,5,13H2,1-4H3,(H,27,28,29,30)
InChIKeyTYXHNCNKIXBYQD-UHFFFAOYSA-N
XLogP4.28
TPSA90.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.51
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)-1-[(4-ethoxy-2,6-difluorophenyl)methyl]pyrazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine?
The IUPAC name of 2-[4-(dimethylamino)-1-[(4-ethoxy-2,6-difluorophenyl)methyl]pyrazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine (CID 86580572) is 2-[4-(dimethylamino)-1-[(4-ethoxy-2,6-difluorophenyl)methyl]pyrazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine.
What is the SMILES notation for 2-[4-(dimethylamino)-1-[(4-ethoxy-2,6-difluorophenyl)methyl]pyrazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine?
The canonical SMILES for 2-[4-(dimethylamino)-1-[(4-ethoxy-2,6-difluorophenyl)methyl]pyrazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine is CCOc1cc(F)c(Cn2cc(N(C)C)c(-c3ncc(OC)c(Nc4ccncc4)n3)n2)c(F)c1.
What is the InChIKey of 2-[4-(dimethylamino)-1-[(4-ethoxy-2,6-difluorophenyl)methyl]pyrazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine?
The InChIKey is TYXHNCNKIXBYQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F2N7O2/c1-5-35-16-10-18(25)17(19(26)11-16)13-33-14-20(32(2)3)22(31-33)24-28-12-21(34-4)23(30-24)29-15-6-8-27-9-7-15/h6-12,14H,5,13H2,1-4H3,(H,27,28,29,30).
What are the key properties of 2-[4-(dimethylamino)-1-[(4-ethoxy-2,6-difluorophenyl)methyl]pyrazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine?
2-[4-(dimethylamino)-1-[(4-ethoxy-2,6-difluorophenyl)methyl]pyrazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine has a molecular weight of 481.51 g/mol, XLogP of 4.28, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)-1-[(4-ethoxy-2,6-difluorophenyl)methyl]pyrazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine is sourced from PubChem (CID 86580572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).