7-N-[(2-fluorophenyl)methyl]-5-N-[5-[[7-[(2-fluorophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]pentyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine

C37H44F2N10 — CID 25125709

IUPAC7-N-[(2-fluorophenyl)methyl]-5-N-[5-[[7-[(2-fluorophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]pentyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine
SMILESCC(C)c1cnn2c(NCc3ccccc3F)cc(NCCCCCNc3cc(NCc4ccccc4F)n4ncc(C(C)C)c4n3)nc12
InChIInChI=1S/C37H44F2N10/c1-24(2)28-22-44-48-34(42-20-26-12-6-8-14-30(26)38)18-32(46-36(28)48)40-16-10-5-11-17-41-33-19-35(43-21-27-13-7-9-15-31(27)39)49-37(47-33)29(23-45-49)25(3)4/h6-9,12-15,18-19,22-25,42-43H,5,10-11,16-17,20-21H2,1-4H3,(H,40,46)(H,41,47)
InChIKeyMVDSQKIRSBIJBI-UHFFFAOYSA-N
MW666.83 g/mol
LogP8.22
Rot. Bonds16

About 7-N-[(2-fluorophenyl)methyl]-5-N-[5-[[7-[(2-fluorophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]pentyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine

7-N-[(2-fluorophenyl)methyl]-5-N-[5-[[7-[(2-fluorophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]pentyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine (PubChem CID 25125709) has the molecular formula C37H44F2N10 and a molecular weight of 666.83 g/mol. Its IUPAC name is 7-N-[(2-fluorophenyl)methyl]-5-N-[5-[[7-[(2-fluorophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]pentyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine.

Molecular Properties

Compound Name7-N-[(2-fluorophenyl)methyl]-5-N-[5-[[7-[(2-fluorophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]pentyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine
PubChem CID25125709
Molecular FormulaC37H44F2N10
Molecular Weight666.83 g/mol
Exact Mass666.37
IUPAC Name7-N-[(2-fluorophenyl)methyl]-5-N-[5-[[7-[(2-fluorophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]pentyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine
SMILESCC(C)c1cnn2c(NCc3ccccc3F)cc(NCCCCCNc3cc(NCc4ccccc4F)n4ncc(C(C)C)c4n3)nc12
InChIInChI=1S/C37H44F2N10/c1-24(2)28-22-44-48-34(42-20-26-12-6-8-14-30(26)38)18-32(46-36(28)48)40-16-10-5-11-17-41-33-19-35(43-21-27-13-7-9-15-31(27)39)49-37(47-33)29(23-45-49)25(3)4/h6-9,12-15,18-19,22-25,42-43H,5,10-11,16-17,20-21H2,1-4H3,(H,40,46)(H,41,47)
InChIKeyMVDSQKIRSBIJBI-UHFFFAOYSA-N
XLogP8.22
TPSA108.50 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.83
LogP ≤ 58.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 7-N-[(2-fluorophenyl)methyl]-5-N-[5-[[7-[(2-fluorophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]pentyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-N-[(2-fluorophenyl)methyl]-5-N-[5-[[7-[(2-fluorophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]pentyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine?
The IUPAC name of 7-N-[(2-fluorophenyl)methyl]-5-N-[5-[[7-[(2-fluorophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]pentyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine (CID 25125709) is 7-N-[(2-fluorophenyl)methyl]-5-N-[5-[[7-[(2-fluorophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]pentyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine.
What is the SMILES notation for 7-N-[(2-fluorophenyl)methyl]-5-N-[5-[[7-[(2-fluorophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]pentyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine?
The canonical SMILES for 7-N-[(2-fluorophenyl)methyl]-5-N-[5-[[7-[(2-fluorophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]pentyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine is CC(C)c1cnn2c(NCc3ccccc3F)cc(NCCCCCNc3cc(NCc4ccccc4F)n4ncc(C(C)C)c4n3)nc12.
What is the InChIKey of 7-N-[(2-fluorophenyl)methyl]-5-N-[5-[[7-[(2-fluorophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]pentyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine?
The InChIKey is MVDSQKIRSBIJBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44F2N10/c1-24(2)28-22-44-48-34(42-20-26-12-6-8-14-30(26)38)18-32(46-36(28)48)40-16-10-5-11-17-41-33-19-35(43-21-27-13-7-9-15-31(27)39)49-37(47-33)29(23-45-49)25(3)4/h6-9,12-15,18-19,22-25,42-43H,5,10-11,16-17,20-21H2,1-4H3,(H,40,46)(H,41,47).
What are the key properties of 7-N-[(2-fluorophenyl)methyl]-5-N-[5-[[7-[(2-fluorophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]pentyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine?
7-N-[(2-fluorophenyl)methyl]-5-N-[5-[[7-[(2-fluorophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]pentyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine has a molecular weight of 666.83 g/mol, XLogP of 8.22, 16 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-[(2-fluorophenyl)methyl]-5-N-[5-[[7-[(2-fluorophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]pentyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine is sourced from PubChem (CID 25125709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).