5-fluoro-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-amine

C26H31FN8 — CID 154666451

IUPAC5-fluoro-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-amine
SMILESCC(C)c1c2cc(-c3nc(Nc4ccc(CN5CCN(C)CC5)cn4)ncc3F)ccc2nn1C
InChIInChI=1S/C26H31FN8/c1-17(2)25-20-13-19(6-7-22(20)32-34(25)4)24-21(27)15-29-26(31-24)30-23-8-5-18(14-28-23)16-35-11-9-33(3)10-12-35/h5-8,13-15,17H,9-12,16H2,1-4H3,(H,28,29,30,31)
InChIKeyYKKRYKLEETZWTR-UHFFFAOYSA-N
MW474.59 g/mol
LogP4.18
Rot. Bonds6

About 5-fluoro-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-amine

5-fluoro-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-amine (PubChem CID 154666451) has the molecular formula C26H31FN8 and a molecular weight of 474.59 g/mol. Its IUPAC name is 5-fluoro-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name5-fluoro-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-amine
PubChem CID154666451
Molecular FormulaC26H31FN8
Molecular Weight474.59 g/mol
Exact Mass474.27
IUPAC Name5-fluoro-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-amine
SMILESCC(C)c1c2cc(-c3nc(Nc4ccc(CN5CCN(C)CC5)cn4)ncc3F)ccc2nn1C
InChIInChI=1S/C26H31FN8/c1-17(2)25-20-13-19(6-7-22(20)32-34(25)4)24-21(27)15-29-26(31-24)30-23-8-5-18(14-28-23)16-35-11-9-33(3)10-12-35/h5-8,13-15,17H,9-12,16H2,1-4H3,(H,28,29,30,31)
InChIKeyYKKRYKLEETZWTR-UHFFFAOYSA-N
XLogP4.18
TPSA75.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.59
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-amine?
The IUPAC name of 5-fluoro-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-amine (CID 154666451) is 5-fluoro-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-amine.
What is the SMILES notation for 5-fluoro-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-amine?
The canonical SMILES for 5-fluoro-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-amine is CC(C)c1c2cc(-c3nc(Nc4ccc(CN5CCN(C)CC5)cn4)ncc3F)ccc2nn1C.
What is the InChIKey of 5-fluoro-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-amine?
The InChIKey is YKKRYKLEETZWTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN8/c1-17(2)25-20-13-19(6-7-22(20)32-34(25)4)24-21(27)15-29-26(31-24)30-23-8-5-18(14-28-23)16-35-11-9-33(3)10-12-35/h5-8,13-15,17H,9-12,16H2,1-4H3,(H,28,29,30,31).
What are the key properties of 5-fluoro-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-amine?
5-fluoro-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-amine has a molecular weight of 474.59 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-amine is sourced from PubChem (CID 154666451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).