2-[[2-[[[4-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]morpholin-2-yl]methylamino]methyl]-4-fluoro-1H-indol-5-yl]oxy]-6-(4-methylpiperazin-1-yl)-N-[5-[(Z)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine

C48H52F2N16O3 — CID 123772510

About 2-[[2-[[[4-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]morpholin-2-yl]methylamino]methyl]-4-fluoro-1H-indol-5-yl]oxy]-6-(4-methylpiperazin-1-yl)-N-[5-[(Z)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine

2-[[2-[[[4-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]morpholin-2-yl]methylamino]methyl]-4-fluoro-1H-indol-5-yl]oxy]-6-(4-methylpiperazin-1-yl)-N-[5-[(Z)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine (PubChem CID 123772510) has the molecular formula C48H52F2N16O3 and a molecular weight of 939.05 g/mol. Its IUPAC name is 2-[[2-[[[4-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]morpholin-2-yl]methylamino]methyl]-4-fluoro-1H-indol-5-yl]oxy]-6-(4-methylpiperazin-1-yl)-N-[5-[(Z)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 2-[[2-[[[4-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]morpholin-2-yl]methylamino]methyl]-4-fluoro-1H-indol-5-yl]oxy]-6-(4-methylpiperazin-1-yl)-N-[5-[(Z)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine
• PubChem CID: 123772510
• Molecular Formula: C48H52F2N16O3
• Molecular Weight: 939.05 g/mol
• Exact Mass: 938.44
• IUPAC Name: 2-[[2-[[[4-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]morpholin-2-yl]methylamino]methyl]-4-fluoro-1H-indol-5-yl]oxy]-6-(4-methylpiperazin-1-yl)-N-[5-[(Z)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine
• SMILES: C/C=C\c1cc(Nc2cc(N3CCN(C)CC3)nc(Oc3ccc4[nH]c(CNCC5CN(c6cc(Nc7cc(C8CC8)[nH]n7)nc(Oc7ccc8[nH]c(C)cc8c7F)n6)CCO5)cc4c3F)n2)n[nH]1
• InChI: InChI=1S/C48H52F2N16O3/c1-4-5-29-20-41(62-60-29)54-39-22-43(65-14-12-64(3)13-15-65)58-47(56-39)69-38-11-9-35-33(46(38)50)19-30(53-35)24-51-25-31-26-66(16-17-67-31)44-23-40(55-42-21-36(61-63-42)28-6-7-28)57-48(59-44)68-37-10-8-34-32(45(37)49)18-27(2)52-34/h4-5,8-11,18-23,28,31,51-53H,6-7,12-17,24-26H2,1-3H3,(H2,54,56,58,60,62)(H2,55,57,59,61,63)/b5-4-
• InChIKey: XETBPTQVLZFIAV-PLNGDYQASA-N
• XLogP: 7.99
• TPSA: 214.00 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	939.05
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[[4-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]morpholin-2-yl]methylamino]methyl]-4-fluoro-1H-indol-5-yl]oxy]-6-(4-methylpiperazin-1-yl)-N-[5-[(Z)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine?

The IUPAC name of 2-[[2-[[[4-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]morpholin-2-yl]methylamino]methyl]-4-fluoro-1H-indol-5-yl]oxy]-6-(4-methylpiperazin-1-yl)-N-[5-[(Z)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine (CID 123772510) is 2-[[2-[[[4-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]morpholin-2-yl]methylamino]methyl]-4-fluoro-1H-indol-5-yl]oxy]-6-(4-methylpiperazin-1-yl)-N-[5-[(Z)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine.

What is the SMILES notation for 2-[[2-[[[4-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]morpholin-2-yl]methylamino]methyl]-4-fluoro-1H-indol-5-yl]oxy]-6-(4-methylpiperazin-1-yl)-N-[5-[(Z)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine?

The canonical SMILES for 2-[[2-[[[4-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]morpholin-2-yl]methylamino]methyl]-4-fluoro-1H-indol-5-yl]oxy]-6-(4-methylpiperazin-1-yl)-N-[5-[(Z)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine is C/C=C\c1cc(Nc2cc(N3CCN(C)CC3)nc(Oc3ccc4[nH]c(CNCC5CN(c6cc(Nc7cc(C8CC8)[nH]n7)nc(Oc7ccc8[nH]c(C)cc8c7F)n6)CCO5)cc4c3F)n2)n[nH]1.

What is the InChIKey of 2-[[2-[[[4-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]morpholin-2-yl]methylamino]methyl]-4-fluoro-1H-indol-5-yl]oxy]-6-(4-methylpiperazin-1-yl)-N-[5-[(Z)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine?

The InChIKey is XETBPTQVLZFIAV-PLNGDYQASA-N. The full InChI is InChI=1S/C48H52F2N16O3/c1-4-5-29-20-41(62-60-29)54-39-22-43(65-14-12-64(3)13-15-65)58-47(56-39)69-38-11-9-35-33(46(38)50)19-30(53-35)24-51-25-31-26-66(16-17-67-31)44-23-40(55-42-21-36(61-63-42)28-6-7-28)57-48(59-44)68-37-10-8-34-32(45(37)49)18-27(2)52-34/h4-5,8-11,18-23,28,31,51-53H,6-7,12-17,24-26H2,1-3H3,(H2,54,56,58,60,62)(H2,55,57,59,61,63)/b5-4-.

What are the key properties of 2-[[2-[[[4-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]morpholin-2-yl]methylamino]methyl]-4-fluoro-1H-indol-5-yl]oxy]-6-(4-methylpiperazin-1-yl)-N-[5-[(Z)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine?

2-[[2-[[[4-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]morpholin-2-yl]methylamino]methyl]-4-fluoro-1H-indol-5-yl]oxy]-6-(4-methylpiperazin-1-yl)-N-[5-[(Z)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine has a molecular weight of 939.05 g/mol, XLogP of 7.99, 16 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[[4-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]morpholin-2-yl]methylamino]methyl]-4-fluoro-1H-indol-5-yl]oxy]-6-(4-methylpiperazin-1-yl)-N-[5-[(Z)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine is sourced from PubChem (CID 123772510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).