2-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-6-[2-[(dimethylamino)methyl]morpholin-4-yl]-N-[3-[(E)-prop-1-enyl]-2H-pyrrol-5-yl]pyrimidin-4-amine

C28H32F2N6O2 — CID 159554030

About 2-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-6-[2-[(dimethylamino)methyl]morpholin-4-yl]-N-[3-[(E)-prop-1-enyl]-2H-pyrrol-5-yl]pyrimidin-4-amine

2-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-6-[2-[(dimethylamino)methyl]morpholin-4-yl]-N-[3-[(E)-prop-1-enyl]-2H-pyrrol-5-yl]pyrimidin-4-amine (PubChem CID 159554030) has the molecular formula C28H32F2N6O2 and a molecular weight of 522.60 g/mol. Its IUPAC name is 2-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-6-[2-[(dimethylamino)methyl]morpholin-4-yl]-N-[3-[(E)-prop-1-enyl]-2H-pyrrol-5-yl]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 2-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-6-[2-[(dimethylamino)methyl]morpholin-4-yl]-N-[3-[(E)-prop-1-enyl]-2H-pyrrol-5-yl]pyrimidin-4-amine
• PubChem CID: 159554030
• Molecular Formula: C28H32F2N6O2
• Molecular Weight: 522.60 g/mol
• Exact Mass: 522.26
• IUPAC Name: 2-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-6-[2-[(dimethylamino)methyl]morpholin-4-yl]-N-[3-[(E)-prop-1-enyl]-2H-pyrrol-5-yl]pyrimidin-4-amine
• SMILES: C/C=C/C1=CC(Nc2cc(N3CCOC(CN(C)C)C3)nc(Oc3cc(F)c4c(c3F)C=C(C)C4)n2)=NC1
• InChI: InChI=1S/C28H32F2N6O2/c1-5-6-18-11-24(31-14-18)32-25-13-26(36-7-8-37-19(16-36)15-35(3)4)34-28(33-25)38-23-12-22(29)20-9-17(2)10-21(20)27(23)30/h5-6,10-13,19H,7-9,14-16H2,1-4H3,(H,31,32,33,34)/b6-5+
• InChIKey: YHHILUVLUYRHAT-AATRIKPKSA-N
• XLogP: 4.60
• TPSA: 75.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.60
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-6-[2-[(dimethylamino)methyl]morpholin-4-yl]-N-[3-[(E)-prop-1-enyl]-2H-pyrrol-5-yl]pyrimidin-4-amine (CID 159554030) is 2-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-6-[2-[(dimethylamino)methyl]morpholin-4-yl]-N-[3-[(E)-prop-1-enyl]-2H-pyrrol-5-yl]pyrimidin-4-amine.

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

The canonical SMILES for 2-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-6-[2-[(dimethylamino)methyl]morpholin-4-yl]-N-[3-[(E)-prop-1-enyl]-2H-pyrrol-5-yl]pyrimidin-4-amine is C/C=C/C1=CC(Nc2cc(N3CCOC(CN(C)C)C3)nc(Oc3cc(F)c4c(c3F)C=C(C)C4)n2)=NC1.

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

The InChIKey is YHHILUVLUYRHAT-AATRIKPKSA-N. The full InChI is InChI=1S/C28H32F2N6O2/c1-5-6-18-11-24(31-14-18)32-25-13-26(36-7-8-37-19(16-36)15-35(3)4)34-28(33-25)38-23-12-22(29)20-9-17(2)10-21(20)27(23)30/h5-6,10-13,19H,7-9,14-16H2,1-4H3,(H,31,32,33,34)/b6-5+.

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

2-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-6-[2-[(dimethylamino)methyl]morpholin-4-yl]-N-[3-[(E)-prop-1-enyl]-2H-pyrrol-5-yl]pyrimidin-4-amine has a molecular weight of 522.60 g/mol, XLogP of 4.60, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-6-[2-[(dimethylamino)methyl]morpholin-4-yl]-N-[3-[(E)-prop-1-enyl]-2H-pyrrol-5-yl]pyrimidin-4-amine is sourced from PubChem (CID 159554030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).