N-[1-[[4-[6-[(5-cyclopropyl-1-methylpyrazol-3-yl)amino]-2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]-1-methylpiperazin-2-yl]methyl]-5-methylpyrazol-3-yl]-2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-amine

C48H52F4N16O2 — CID 130187697

About N-[1-[[4-[6-[(5-cyclopropyl-1-methylpyrazol-3-yl)amino]-2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]-1-methylpiperazin-2-yl]methyl]-5-methylpyrazol-3-yl]-2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-amine

N-[1-[[4-[6-[(5-cyclopropyl-1-methylpyrazol-3-yl)amino]-2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]-1-methylpiperazin-2-yl]methyl]-5-methylpyrazol-3-yl]-2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-amine (PubChem CID 130187697) has the molecular formula C48H52F4N16O2 and a molecular weight of 961.05 g/mol. Its IUPAC name is N-[1-[[4-[6-[(5-cyclopropyl-1-methylpyrazol-3-yl)amino]-2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]-1-methylpiperazin-2-yl]methyl]-5-methylpyrazol-3-yl]-2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-[1-[[4-[6-[(5-cyclopropyl-1-methylpyrazol-3-yl)amino]-2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]-1-methylpiperazin-2-yl]methyl]-5-methylpyrazol-3-yl]-2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-amine
• PubChem CID: 130187697
• Molecular Formula: C48H52F4N16O2
• Molecular Weight: 961.05 g/mol
• Exact Mass: 960.44
• IUPAC Name: N-[1-[[4-[6-[(5-cyclopropyl-1-methylpyrazol-3-yl)amino]-2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]-1-methylpiperazin-2-yl]methyl]-5-methylpyrazol-3-yl]-2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-amine
• SMILES: Cc1cc2c(F)c(Oc3nc(Nc4cc(C5CC5)n(C)n4)cc(N4CCN(C)C(Cn5nc(Nc6cc(N7CCN(C)CC7)nc(Oc7cc(F)c8[nH]c(C)cc8c7F)n6)cc5C)C4)n3)cc(F)c2[nH]1
• InChI: InChI=1S/C48H52F4N16O2/c1-25-15-30-43(51)35(18-32(49)45(30)53-25)69-47-57-37(21-41(59-47)66-12-9-63(4)10-13-66)55-39-17-27(3)68(62-39)24-29-23-67(14-11-64(29)5)42-22-38(56-40-20-34(28-7-8-28)65(6)61-40)58-48(60-42)70-36-19-33(50)46-31(44(36)52)16-26(2)54-46/h15-22,28-29,53-54H,7-14,23-24H2,1-6H3,(H,55,57,59,62)(H,56,58,60,61)
• InChIKey: YHHPWOXSNVMLDQ-UHFFFAOYSA-N
• XLogP: 8.16
• TPSA: 174.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	961.05
LogP ≤ 5	8.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of N-[1-[[4-[6-[(5-cyclopropyl-1-methylpyrazol-3-yl)amino]-2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]-1-methylpiperazin-2-yl]methyl]-5-methylpyrazol-3-yl]-2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-amine?

The IUPAC name of N-[1-[[4-[6-[(5-cyclopropyl-1-methylpyrazol-3-yl)amino]-2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]-1-methylpiperazin-2-yl]methyl]-5-methylpyrazol-3-yl]-2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-amine (CID 130187697) is N-[1-[[4-[6-[(5-cyclopropyl-1-methylpyrazol-3-yl)amino]-2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]-1-methylpiperazin-2-yl]methyl]-5-methylpyrazol-3-yl]-2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-amine.

What is the SMILES notation for N-[1-[[4-[6-[(5-cyclopropyl-1-methylpyrazol-3-yl)amino]-2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]-1-methylpiperazin-2-yl]methyl]-5-methylpyrazol-3-yl]-2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-amine?

The canonical SMILES for N-[1-[[4-[6-[(5-cyclopropyl-1-methylpyrazol-3-yl)amino]-2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]-1-methylpiperazin-2-yl]methyl]-5-methylpyrazol-3-yl]-2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-amine is Cc1cc2c(F)c(Oc3nc(Nc4cc(C5CC5)n(C)n4)cc(N4CCN(C)C(Cn5nc(Nc6cc(N7CCN(C)CC7)nc(Oc7cc(F)c8[nH]c(C)cc8c7F)n6)cc5C)C4)n3)cc(F)c2[nH]1.

What is the InChIKey of N-[1-[[4-[6-[(5-cyclopropyl-1-methylpyrazol-3-yl)amino]-2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]-1-methylpiperazin-2-yl]methyl]-5-methylpyrazol-3-yl]-2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-amine?

The InChIKey is YHHPWOXSNVMLDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H52F4N16O2/c1-25-15-30-43(51)35(18-32(49)45(30)53-25)69-47-57-37(21-41(59-47)66-12-9-63(4)10-13-66)55-39-17-27(3)68(62-39)24-29-23-67(14-11-64(29)5)42-22-38(56-40-20-34(28-7-8-28)65(6)61-40)58-48(60-42)70-36-19-33(50)46-31(44(36)52)16-26(2)54-46/h15-22,28-29,53-54H,7-14,23-24H2,1-6H3,(H,55,57,59,62)(H,56,58,60,61).

What are the key properties of N-[1-[[4-[6-[(5-cyclopropyl-1-methylpyrazol-3-yl)amino]-2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]-1-methylpiperazin-2-yl]methyl]-5-methylpyrazol-3-yl]-2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-amine?

N-[1-[[4-[6-[(5-cyclopropyl-1-methylpyrazol-3-yl)amino]-2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]-1-methylpiperazin-2-yl]methyl]-5-methylpyrazol-3-yl]-2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-amine has a molecular weight of 961.05 g/mol, XLogP of 8.16, 13 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[4-[6-[(5-cyclopropyl-1-methylpyrazol-3-yl)amino]-2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]-1-methylpiperazin-2-yl]methyl]-5-methylpyrazol-3-yl]-2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-amine is sourced from PubChem (CID 130187697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).