2-[[2-[2-[2-[[2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]amino]pyrimidin-4-yl]-methylamino]ethyl-methylamino]ethyl]-4-fluoro-1H-indol-5-yl]oxy]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-N-(3-morpholin-4-ylpropyl)pyrimidine-4,6-diamine

C50H58ClFN16O3 — CID 123188187

About 2-[[2-[2-[2-[[2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]amino]pyrimidin-4-yl]-methylamino]ethyl-methylamino]ethyl]-4-fluoro-1H-indol-5-yl]oxy]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-N-(3-morpholin-4-ylpropyl)pyrimidine-4,6-diamine

2-[[2-[2-[2-[[2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]amino]pyrimidin-4-yl]-methylamino]ethyl-methylamino]ethyl]-4-fluoro-1H-indol-5-yl]oxy]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-N-(3-morpholin-4-ylpropyl)pyrimidine-4,6-diamine (PubChem CID 123188187) has the molecular formula C50H58ClFN16O3 and a molecular weight of 985.57 g/mol. Its IUPAC name is 2-[[2-[2-[2-[[2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]amino]pyrimidin-4-yl]-methylamino]ethyl-methylamino]ethyl]-4-fluoro-1H-indol-5-yl]oxy]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-N-(3-morpholin-4-ylpropyl)pyrimidine-4,6-diamine.

Molecular Properties

• Compound Name: 2-[[2-[2-[2-[[2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]amino]pyrimidin-4-yl]-methylamino]ethyl-methylamino]ethyl]-4-fluoro-1H-indol-5-yl]oxy]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-N-(3-morpholin-4-ylpropyl)pyrimidine-4,6-diamine
• PubChem CID: 123188187
• Molecular Formula: C50H58ClFN16O3
• Molecular Weight: 985.57 g/mol
• Exact Mass: 984.46
• IUPAC Name: 2-[[2-[2-[2-[[2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]amino]pyrimidin-4-yl]-methylamino]ethyl-methylamino]ethyl]-4-fluoro-1H-indol-5-yl]oxy]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-N-(3-morpholin-4-ylpropyl)pyrimidine-4,6-diamine
• SMILES: C/C=C/c1cc(Nc2cc(N(C)CCN(C)CCc3cc4c(F)c(Oc5nc(NCCCN6CCOCC6)cc(Nc6cc(C7CC7)[nH]n6)n5)ccc4[nH]3)nc(Oc3ccc4[nH]c(C)cc4c3Cl)n2)n[nH]1
• InChI: InChI=1S/C50H58ClFN16O3/c1-5-7-33-26-44(64-62-33)57-43-29-46(61-50(60-43)70-39-12-10-36-34(47(39)51)24-30(2)54-36)67(4)19-18-66(3)17-14-32-25-35-37(55-32)11-13-40(48(35)52)71-49-58-41(53-15-6-16-68-20-22-69-23-21-68)28-42(59-49)56-45-27-38(63-65-45)31-8-9-31/h5,7,10-13,24-29,31,54-55H,6,8-9,14-23H2,1-4H3,(H2,57,60,61,62,64)(H3,53,56,58,59,63,65)/b7-5+
• InChIKey: FOIFYDVPAKCLRX-FNORWQNLSA-N
• XLogP: 9.50
• TPSA: 214.00 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 22
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	985.57
LogP ≤ 5	9.50
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-[2-[[2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]amino]pyrimidin-4-yl]-methylamino]ethyl-methylamino]ethyl]-4-fluoro-1H-indol-5-yl]oxy]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-N-(3-morpholin-4-ylpropyl)pyrimidine-4,6-diamine?

The IUPAC name of 2-[[2-[2-[2-[[2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]amino]pyrimidin-4-yl]-methylamino]ethyl-methylamino]ethyl]-4-fluoro-1H-indol-5-yl]oxy]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-N-(3-morpholin-4-ylpropyl)pyrimidine-4,6-diamine (CID 123188187) is 2-[[2-[2-[2-[[2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]amino]pyrimidin-4-yl]-methylamino]ethyl-methylamino]ethyl]-4-fluoro-1H-indol-5-yl]oxy]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-N-(3-morpholin-4-ylpropyl)pyrimidine-4,6-diamine.

What is the SMILES notation for 2-[[2-[2-[2-[[2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]amino]pyrimidin-4-yl]-methylamino]ethyl-methylamino]ethyl]-4-fluoro-1H-indol-5-yl]oxy]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-N-(3-morpholin-4-ylpropyl)pyrimidine-4,6-diamine?

The canonical SMILES for 2-[[2-[2-[2-[[2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]amino]pyrimidin-4-yl]-methylamino]ethyl-methylamino]ethyl]-4-fluoro-1H-indol-5-yl]oxy]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-N-(3-morpholin-4-ylpropyl)pyrimidine-4,6-diamine is C/C=C/c1cc(Nc2cc(N(C)CCN(C)CCc3cc4c(F)c(Oc5nc(NCCCN6CCOCC6)cc(Nc6cc(C7CC7)[nH]n6)n5)ccc4[nH]3)nc(Oc3ccc4[nH]c(C)cc4c3Cl)n2)n[nH]1.

What is the InChIKey of 2-[[2-[2-[2-[[2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]amino]pyrimidin-4-yl]-methylamino]ethyl-methylamino]ethyl]-4-fluoro-1H-indol-5-yl]oxy]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-N-(3-morpholin-4-ylpropyl)pyrimidine-4,6-diamine?

The InChIKey is FOIFYDVPAKCLRX-FNORWQNLSA-N. The full InChI is InChI=1S/C50H58ClFN16O3/c1-5-7-33-26-44(64-62-33)57-43-29-46(61-50(60-43)70-39-12-10-36-34(47(39)51)24-30(2)54-36)67(4)19-18-66(3)17-14-32-25-35-37(55-32)11-13-40(48(35)52)71-49-58-41(53-15-6-16-68-20-22-69-23-21-68)28-42(59-49)56-45-27-38(63-65-45)31-8-9-31/h5,7,10-13,24-29,31,54-55H,6,8-9,14-23H2,1-4H3,(H2,57,60,61,62,64)(H3,53,56,58,59,63,65)/b7-5+.

What are the key properties of 2-[[2-[2-[2-[[2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]amino]pyrimidin-4-yl]-methylamino]ethyl-methylamino]ethyl]-4-fluoro-1H-indol-5-yl]oxy]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-N-(3-morpholin-4-ylpropyl)pyrimidine-4,6-diamine?

2-[[2-[2-[2-[[2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]amino]pyrimidin-4-yl]-methylamino]ethyl-methylamino]ethyl]-4-fluoro-1H-indol-5-yl]oxy]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-N-(3-morpholin-4-ylpropyl)pyrimidine-4,6-diamine has a molecular weight of 985.57 g/mol, XLogP of 9.50, 22 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[2-[2-[[2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]amino]pyrimidin-4-yl]-methylamino]ethyl-methylamino]ethyl]-4-fluoro-1H-indol-5-yl]oxy]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-N-(3-morpholin-4-ylpropyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 123188187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).