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

C38H45F2N9 — CID 59534297

IUPAC7-N-[(2-fluorophenyl)methyl]-5-N-[5-[[7-[(2-fluorophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyridin-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)cc12
InChIInChI=1S/C38H45F2N9/c1-25(2)30-23-45-48-34(30)18-29(19-36(48)43-21-27-12-6-8-14-32(27)39)41-16-10-5-11-17-42-35-20-37(44-22-28-13-7-9-15-33(28)40)49-38(47-35)31(24-46-49)26(3)4/h6-9,12-15,18-20,23-26,41,43-44H,5,10-11,16-17,21-22H2,1-4H3,(H,42,47)
InChIKeyDARQSWWOFXUWIP-UHFFFAOYSA-N
MW665.84 g/mol
LogP8.82
Rot. Bonds16

About 7-N-[(2-fluorophenyl)methyl]-5-N-[5-[[7-[(2-fluorophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyridin-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]pyridin-5-yl]amino]pentyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine (PubChem CID 59534297) has the molecular formula C38H45F2N9 and a molecular weight of 665.84 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]pyridin-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]pyridin-5-yl]amino]pentyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine
PubChem CID59534297
Molecular FormulaC38H45F2N9
Molecular Weight665.84 g/mol
Exact Mass665.38
IUPAC Name7-N-[(2-fluorophenyl)methyl]-5-N-[5-[[7-[(2-fluorophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyridin-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)cc12
InChIInChI=1S/C38H45F2N9/c1-25(2)30-23-45-48-34(30)18-29(19-36(48)43-21-27-12-6-8-14-32(27)39)41-16-10-5-11-17-42-35-20-37(44-22-28-13-7-9-15-33(28)40)49-38(47-35)31(24-46-49)26(3)4/h6-9,12-15,18-20,23-26,41,43-44H,5,10-11,16-17,21-22H2,1-4H3,(H,42,47)
InChIKeyDARQSWWOFXUWIP-UHFFFAOYSA-N
XLogP8.82
TPSA95.61 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.84
LogP ≤ 58.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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]pyridin-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]pyridin-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]pyridin-5-yl]amino]pentyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine (CID 59534297) is 7-N-[(2-fluorophenyl)methyl]-5-N-[5-[[7-[(2-fluorophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyridin-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]pyridin-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]pyridin-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)cc12.
What is the InChIKey of 7-N-[(2-fluorophenyl)methyl]-5-N-[5-[[7-[(2-fluorophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyridin-5-yl]amino]pentyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine?
The InChIKey is DARQSWWOFXUWIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H45F2N9/c1-25(2)30-23-45-48-34(30)18-29(19-36(48)43-21-27-12-6-8-14-32(27)39)41-16-10-5-11-17-42-35-20-37(44-22-28-13-7-9-15-33(28)40)49-38(47-35)31(24-46-49)26(3)4/h6-9,12-15,18-20,23-26,41,43-44H,5,10-11,16-17,21-22H2,1-4H3,(H,42,47).
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]pyridin-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]pyridin-5-yl]amino]pentyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine has a molecular weight of 665.84 g/mol, XLogP of 8.82, 16 rotatable bonds, 4 hydrogen bond donors, and 9 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]pyridin-5-yl]amino]pentyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine is sourced from PubChem (CID 59534297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).