2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-(3-methoxypyrrolidin-1-yl)-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine

C24H25F2N7O2 — CID 78427683

About 2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-(3-methoxypyrrolidin-1-yl)-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine

2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-(3-methoxypyrrolidin-1-yl)-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine (PubChem CID 78427683) has the molecular formula C24H25F2N7O2 and a molecular weight of 481.51 g/mol. Its IUPAC name is 2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-(3-methoxypyrrolidin-1-yl)-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-(3-methoxypyrrolidin-1-yl)-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine
• PubChem CID: 78427683
• Molecular Formula: C24H25F2N7O2
• Molecular Weight: 481.51 g/mol
• Exact Mass: 481.20
• IUPAC Name: 2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-(3-methoxypyrrolidin-1-yl)-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine
• SMILES: C/C=C/c1cc(Nc2cc(N3CCC(OC)C3)nc(Oc3cc(F)c4[nH]c(C)cc4c3F)n2)n[nH]1
• InChI: InChI=1S/C24H25F2N7O2/c1-4-5-14-9-20(32-31-14)28-19-11-21(33-7-6-15(12-33)34-3)30-24(29-19)35-18-10-17(25)23-16(22(18)26)8-13(2)27-23/h4-5,8-11,15,27H,6-7,12H2,1-3H3,(H2,28,29,30,31,32)/b5-4+
• InChIKey: LBMQCJUCZWIRQZ-SNAWJCMRSA-N
• XLogP: 5.06
• TPSA: 103.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.51
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-(3-methoxypyrrolidin-1-yl)-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine?

The IUPAC name of 2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-(3-methoxypyrrolidin-1-yl)-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine (CID 78427683) is 2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-(3-methoxypyrrolidin-1-yl)-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine.

What is the SMILES notation for 2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-(3-methoxypyrrolidin-1-yl)-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine?

The canonical SMILES for 2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-(3-methoxypyrrolidin-1-yl)-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine is C/C=C/c1cc(Nc2cc(N3CCC(OC)C3)nc(Oc3cc(F)c4[nH]c(C)cc4c3F)n2)n[nH]1.

What is the InChIKey of 2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-(3-methoxypyrrolidin-1-yl)-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine?

The InChIKey is LBMQCJUCZWIRQZ-SNAWJCMRSA-N. The full InChI is InChI=1S/C24H25F2N7O2/c1-4-5-14-9-20(32-31-14)28-19-11-21(33-7-6-15(12-33)34-3)30-24(29-19)35-18-10-17(25)23-16(22(18)26)8-13(2)27-23/h4-5,8-11,15,27H,6-7,12H2,1-3H3,(H2,28,29,30,31,32)/b5-4+.

What are the key properties of 2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-(3-methoxypyrrolidin-1-yl)-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine?

2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-(3-methoxypyrrolidin-1-yl)-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine has a molecular weight of 481.51 g/mol, XLogP of 5.06, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-(3-methoxypyrrolidin-1-yl)-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine is sourced from PubChem (CID 78427683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).