7-N-benzyl-5-N-[4-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine

C38H46N10 — CID 59534309

IUPAC7-N-benzyl-5-N-[4-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine
SMILESCC(C)c1cnn2c(NCc3ccccc3)cc(NC3CCC(Nc4cc(NCc5ccccc5)n5ncc(C(C)C)c5n4)CC3)nc12
InChIInChI=1S/C38H46N10/c1-25(2)31-23-41-47-35(39-21-27-11-7-5-8-12-27)19-33(45-37(31)47)43-29-15-17-30(18-16-29)44-34-20-36(40-22-28-13-9-6-10-14-28)48-38(46-34)32(24-42-48)26(3)4/h5-14,19-20,23-26,29-30,39-40H,15-18,21-22H2,1-4H3,(H,43,45)(H,44,46)
InChIKeyPUHWQXUZUJYPIA-UHFFFAOYSA-N
MW642.86 g/mol
LogP8.08
Rot. Bonds12

About 7-N-benzyl-5-N-[4-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine

7-N-benzyl-5-N-[4-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine (PubChem CID 59534309) has the molecular formula C38H46N10 and a molecular weight of 642.86 g/mol. Its IUPAC name is 7-N-benzyl-5-N-[4-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine.

Molecular Properties

Compound Name7-N-benzyl-5-N-[4-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine
PubChem CID59534309
Molecular FormulaC38H46N10
Molecular Weight642.86 g/mol
Exact Mass642.39
IUPAC Name7-N-benzyl-5-N-[4-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine
SMILESCC(C)c1cnn2c(NCc3ccccc3)cc(NC3CCC(Nc4cc(NCc5ccccc5)n5ncc(C(C)C)c5n4)CC3)nc12
InChIInChI=1S/C38H46N10/c1-25(2)31-23-41-47-35(39-21-27-11-7-5-8-12-27)19-33(45-37(31)47)43-29-15-17-30(18-16-29)44-34-20-36(40-22-28-13-9-6-10-14-28)48-38(46-34)32(24-42-48)26(3)4/h5-14,19-20,23-26,29-30,39-40H,15-18,21-22H2,1-4H3,(H,43,45)(H,44,46)
InChIKeyPUHWQXUZUJYPIA-UHFFFAOYSA-N
XLogP8.08
TPSA108.50 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.86
LogP ≤ 58.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 7-N-benzyl-5-N-[4-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]-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-benzyl-5-N-[4-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine?
The IUPAC name of 7-N-benzyl-5-N-[4-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine (CID 59534309) is 7-N-benzyl-5-N-[4-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine.
What is the SMILES notation for 7-N-benzyl-5-N-[4-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine?
The canonical SMILES for 7-N-benzyl-5-N-[4-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine is CC(C)c1cnn2c(NCc3ccccc3)cc(NC3CCC(Nc4cc(NCc5ccccc5)n5ncc(C(C)C)c5n4)CC3)nc12.
What is the InChIKey of 7-N-benzyl-5-N-[4-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine?
The InChIKey is PUHWQXUZUJYPIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46N10/c1-25(2)31-23-41-47-35(39-21-27-11-7-5-8-12-27)19-33(45-37(31)47)43-29-15-17-30(18-16-29)44-34-20-36(40-22-28-13-9-6-10-14-28)48-38(46-34)32(24-42-48)26(3)4/h5-14,19-20,23-26,29-30,39-40H,15-18,21-22H2,1-4H3,(H,43,45)(H,44,46).
What are the key properties of 7-N-benzyl-5-N-[4-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine?
7-N-benzyl-5-N-[4-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine has a molecular weight of 642.86 g/mol, XLogP of 8.08, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-benzyl-5-N-[4-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine is sourced from PubChem (CID 59534309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).