N-[3-(1-benzylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-N'-[3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-pyridin-3-yl-N'-(pyridin-3-ylmethyl)methanediamine

C38H32N14 — CID 69226350

IUPACN-[3-(1-benzylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-N'-[3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-pyridin-3-yl-N'-(pyridin-3-ylmethyl)methanediamine
SMILESCn1cc(-c2cnn3ccc(N(Cc4cccnc4)C(Nc4ccn5ncc(-c6cnn(Cc7ccccc7)c6)c5n4)c4cccnc4)nc23)cn1
InChIInChI=1S/C38H32N14/c1-48-25-30(19-41-48)32-21-44-52-16-12-35(47-38(32)52)50(24-28-9-5-13-39-17-28)36(29-10-6-14-40-18-29)45-34-11-15-51-37(46-34)33(22-43-51)31-20-42-49(26-31)23-27-7-3-2-4-8-27/h2-22,25-26,36H,23-24H2,1H3,(H,45,46)
InChIKeyQRRJKWDYCDRVRF-UHFFFAOYSA-N
MW684.77 g/mol
LogP5.69
Rot. Bonds11

About N-[3-(1-benzylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-N'-[3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-pyridin-3-yl-N'-(pyridin-3-ylmethyl)methanediamine

N-[3-(1-benzylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-N'-[3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-pyridin-3-yl-N'-(pyridin-3-ylmethyl)methanediamine (PubChem CID 69226350) has the molecular formula C38H32N14 and a molecular weight of 684.77 g/mol. Its IUPAC name is N-[3-(1-benzylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-N'-[3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-pyridin-3-yl-N'-(pyridin-3-ylmethyl)methanediamine.

Molecular Properties

Compound NameN-[3-(1-benzylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-N'-[3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-pyridin-3-yl-N'-(pyridin-3-ylmethyl)methanediamine
PubChem CID69226350
Molecular FormulaC38H32N14
Molecular Weight684.77 g/mol
Exact Mass684.29
IUPAC NameN-[3-(1-benzylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-N'-[3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-pyridin-3-yl-N'-(pyridin-3-ylmethyl)methanediamine
SMILESCn1cc(-c2cnn3ccc(N(Cc4cccnc4)C(Nc4ccn5ncc(-c6cnn(Cc7ccccc7)c6)c5n4)c4cccnc4)nc23)cn1
InChIInChI=1S/C38H32N14/c1-48-25-30(19-41-48)32-21-44-52-16-12-35(47-38(32)52)50(24-28-9-5-13-39-17-28)36(29-10-6-14-40-18-29)45-34-11-15-51-37(46-34)33(22-43-51)31-20-42-49(26-31)23-27-7-3-2-4-8-27/h2-22,25-26,36H,23-24H2,1H3,(H,45,46)
InChIKeyQRRJKWDYCDRVRF-UHFFFAOYSA-N
XLogP5.69
TPSA137.07 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500684.77
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1-benzylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-N'-[3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-pyridin-3-yl-N'-(pyridin-3-ylmethyl)methanediamine?
The IUPAC name of N-[3-(1-benzylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-N'-[3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-pyridin-3-yl-N'-(pyridin-3-ylmethyl)methanediamine (CID 69226350) is N-[3-(1-benzylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-N'-[3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-pyridin-3-yl-N'-(pyridin-3-ylmethyl)methanediamine.
What is the SMILES notation for N-[3-(1-benzylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-N'-[3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-pyridin-3-yl-N'-(pyridin-3-ylmethyl)methanediamine?
The canonical SMILES for N-[3-(1-benzylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-N'-[3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-pyridin-3-yl-N'-(pyridin-3-ylmethyl)methanediamine is Cn1cc(-c2cnn3ccc(N(Cc4cccnc4)C(Nc4ccn5ncc(-c6cnn(Cc7ccccc7)c6)c5n4)c4cccnc4)nc23)cn1.
What is the InChIKey of N-[3-(1-benzylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-N'-[3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-pyridin-3-yl-N'-(pyridin-3-ylmethyl)methanediamine?
The InChIKey is QRRJKWDYCDRVRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H32N14/c1-48-25-30(19-41-48)32-21-44-52-16-12-35(47-38(32)52)50(24-28-9-5-13-39-17-28)36(29-10-6-14-40-18-29)45-34-11-15-51-37(46-34)33(22-43-51)31-20-42-49(26-31)23-27-7-3-2-4-8-27/h2-22,25-26,36H,23-24H2,1H3,(H,45,46).
What are the key properties of N-[3-(1-benzylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-N'-[3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-pyridin-3-yl-N'-(pyridin-3-ylmethyl)methanediamine?
N-[3-(1-benzylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-N'-[3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-pyridin-3-yl-N'-(pyridin-3-ylmethyl)methanediamine has a molecular weight of 684.77 g/mol, XLogP of 5.69, 11 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1-benzylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-N'-[3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-pyridin-3-yl-N'-(pyridin-3-ylmethyl)methanediamine is sourced from PubChem (CID 69226350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).