5-(2-bromo-5-fluoropyrimidin-4-yl)-2-methyl-3-propan-2-ylindazole;5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-amine;N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-amine;methane

C56H75BrF2N16 — CID 158300256

About 5-(2-bromo-5-fluoropyrimidin-4-yl)-2-methyl-3-propan-2-ylindazole;5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-amine;N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-amine;methane

5-(2-bromo-5-fluoropyrimidin-4-yl)-2-methyl-3-propan-2-ylindazole;5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-amine;N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-amine;methane (PubChem CID 158300256) has the molecular formula C56H75BrF2N16 and a molecular weight of 1090.23 g/mol. Its IUPAC name is 5-(2-bromo-5-fluoropyrimidin-4-yl)-2-methyl-3-propan-2-ylindazole;5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-amine;N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-amine;methane.

Molecular Properties

• Compound Name: 5-(2-bromo-5-fluoropyrimidin-4-yl)-2-methyl-3-propan-2-ylindazole;5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-amine;N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-amine;methane
• PubChem CID: 158300256
• Molecular Formula: C56H75BrF2N16
• Molecular Weight: 1090.23 g/mol
• Exact Mass: 1088.55
• IUPAC Name: 5-(2-bromo-5-fluoropyrimidin-4-yl)-2-methyl-3-propan-2-ylindazole;5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-amine;N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-amine;methane
• SMILES: C.C.CC(C)c1c2cc(-c3nc(Br)ncc3F)ccc2nn1C.CCN1CCN(Cc2ccc(N)nc2)CC1.CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4ccc5nn(C)c(C(C)C)c5c4)n3)nc2)CC1
• InChI: InChI=1S/C27H33FN8.C15H14BrFN4.C12H20N4.2CH4/c1-5-35-10-12-36(13-11-35)17-19-6-9-24(29-15-19)31-27-30-16-22(28)25(32-27)20-7-8-23-21(14-20)26(18(2)3)34(4)33-23;1-8(2)14-10-6-9(4-5-12(10)20-21(14)3)13-11(17)7-18-15(16)19-13;1-2-15-5-7-16(8-6-15)10-11-3-4-12(13)14-9-11;;/h6-9,14-16,18H,5,10-13,17H2,1-4H3,(H,29,30,31,32);4-8H,1-3H3;3-4,9H,2,5-8,10H2,1H3,(H2,13,14);2*1H4
• InChIKey: GMKKNGKPPUNHDA-UHFFFAOYSA-N
• XLogP: 10.70
• TPSA: 163.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1090.23
LogP ≤ 5	10.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 5-(2-bromo-5-fluoropyrimidin-4-yl)-2-methyl-3-propan-2-ylindazole;5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-amine;N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-amine;methane?

The IUPAC name of 5-(2-bromo-5-fluoropyrimidin-4-yl)-2-methyl-3-propan-2-ylindazole;5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-amine;N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-amine;methane (CID 158300256) is 5-(2-bromo-5-fluoropyrimidin-4-yl)-2-methyl-3-propan-2-ylindazole;5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-amine;N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-amine;methane.

What is the SMILES notation for 5-(2-bromo-5-fluoropyrimidin-4-yl)-2-methyl-3-propan-2-ylindazole;5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-amine;N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-amine;methane?

The canonical SMILES for 5-(2-bromo-5-fluoropyrimidin-4-yl)-2-methyl-3-propan-2-ylindazole;5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-amine;N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-amine;methane is C.C.CC(C)c1c2cc(-c3nc(Br)ncc3F)ccc2nn1C.CCN1CCN(Cc2ccc(N)nc2)CC1.CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4ccc5nn(C)c(C(C)C)c5c4)n3)nc2)CC1.

What is the InChIKey of 5-(2-bromo-5-fluoropyrimidin-4-yl)-2-methyl-3-propan-2-ylindazole;5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-amine;N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-amine;methane?

The InChIKey is GMKKNGKPPUNHDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN8.C15H14BrFN4.C12H20N4.2CH4/c1-5-35-10-12-36(13-11-35)17-19-6-9-24(29-15-19)31-27-30-16-22(28)25(32-27)20-7-8-23-21(14-20)26(18(2)3)34(4)33-23;1-8(2)14-10-6-9(4-5-12(10)20-21(14)3)13-11(17)7-18-15(16)19-13;1-2-15-5-7-16(8-6-15)10-11-3-4-12(13)14-9-11;;/h6-9,14-16,18H,5,10-13,17H2,1-4H3,(H,29,30,31,32);4-8H,1-3H3;3-4,9H,2,5-8,10H2,1H3,(H2,13,14);2*1H4.

What are the key properties of 5-(2-bromo-5-fluoropyrimidin-4-yl)-2-methyl-3-propan-2-ylindazole;5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-amine;N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-amine;methane?

5-(2-bromo-5-fluoropyrimidin-4-yl)-2-methyl-3-propan-2-ylindazole;5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-amine;N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-amine;methane has a molecular weight of 1090.23 g/mol, XLogP of 10.70, 12 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-bromo-5-fluoropyrimidin-4-yl)-2-methyl-3-propan-2-ylindazole;5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-amine;N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-amine;methane is sourced from PubChem (CID 158300256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).