2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-4-N,6-N-dipyridin-4-ylpyrimidine-4,6-diamine

C30H28F2N8O — CID 86567948

IUPAC2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-4-N,6-N-dipyridin-4-ylpyrimidine-4,6-diamine
SMILESCCOc1cc(F)c(Cn2nc(-c3nc(Nc4ccncc4)cc(Nc4ccncc4)n3)c(C)c2C2CC2)c(F)c1
InChIInChI=1S/C30H28F2N8O/c1-3-41-22-14-24(31)23(25(32)15-22)17-40-29(19-4-5-19)18(2)28(39-40)30-37-26(35-20-6-10-33-11-7-20)16-27(38-30)36-21-8-12-34-13-9-21/h6-16,19H,3-5,17H2,1-2H3,(H2,33,34,35,36,37,38)
InChIKeyGIULUFCCSMAJDA-UHFFFAOYSA-N
MW554.61 g/mol
LogP6.53
Rot. Bonds10

About 2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-4-N,6-N-dipyridin-4-ylpyrimidine-4,6-diamine

2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-4-N,6-N-dipyridin-4-ylpyrimidine-4,6-diamine (PubChem CID 86567948) has the molecular formula C30H28F2N8O and a molecular weight of 554.61 g/mol. Its IUPAC name is 2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-4-N,6-N-dipyridin-4-ylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-4-N,6-N-dipyridin-4-ylpyrimidine-4,6-diamine
PubChem CID86567948
Molecular FormulaC30H28F2N8O
Molecular Weight554.61 g/mol
Exact Mass554.24
IUPAC Name2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-4-N,6-N-dipyridin-4-ylpyrimidine-4,6-diamine
SMILESCCOc1cc(F)c(Cn2nc(-c3nc(Nc4ccncc4)cc(Nc4ccncc4)n3)c(C)c2C2CC2)c(F)c1
InChIInChI=1S/C30H28F2N8O/c1-3-41-22-14-24(31)23(25(32)15-22)17-40-29(19-4-5-19)18(2)28(39-40)30-37-26(35-20-6-10-33-11-7-20)16-27(38-30)36-21-8-12-34-13-9-21/h6-16,19H,3-5,17H2,1-2H3,(H2,33,34,35,36,37,38)
InChIKeyGIULUFCCSMAJDA-UHFFFAOYSA-N
XLogP6.53
TPSA102.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.61
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-4-N,6-N-dipyridin-4-ylpyrimidine-4,6-diamine?
The IUPAC name of 2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-4-N,6-N-dipyridin-4-ylpyrimidine-4,6-diamine (CID 86567948) is 2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-4-N,6-N-dipyridin-4-ylpyrimidine-4,6-diamine.
What is the SMILES notation for 2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-4-N,6-N-dipyridin-4-ylpyrimidine-4,6-diamine?
The canonical SMILES for 2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-4-N,6-N-dipyridin-4-ylpyrimidine-4,6-diamine is CCOc1cc(F)c(Cn2nc(-c3nc(Nc4ccncc4)cc(Nc4ccncc4)n3)c(C)c2C2CC2)c(F)c1.
What is the InChIKey of 2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-4-N,6-N-dipyridin-4-ylpyrimidine-4,6-diamine?
The InChIKey is GIULUFCCSMAJDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F2N8O/c1-3-41-22-14-24(31)23(25(32)15-22)17-40-29(19-4-5-19)18(2)28(39-40)30-37-26(35-20-6-10-33-11-7-20)16-27(38-30)36-21-8-12-34-13-9-21/h6-16,19H,3-5,17H2,1-2H3,(H2,33,34,35,36,37,38).
What are the key properties of 2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-4-N,6-N-dipyridin-4-ylpyrimidine-4,6-diamine?
2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-4-N,6-N-dipyridin-4-ylpyrimidine-4,6-diamine has a molecular weight of 554.61 g/mol, XLogP of 6.53, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-4-N,6-N-dipyridin-4-ylpyrimidine-4,6-diamine is sourced from PubChem (CID 86567948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).