N'-[1-(3-chlorophenyl)-6-methylpyrazolo[3,4-d]pyrimidin-4-yl]-N-pyridin-2-ylbutane-1,4-diamine

C21H22ClN7 — CID 51134816

IUPACN'-[1-(3-chlorophenyl)-6-methylpyrazolo[3,4-d]pyrimidin-4-yl]-N-pyridin-2-ylbutane-1,4-diamine
SMILESCc1nc(NCCCCNc2ccccn2)c2cnn(-c3cccc(Cl)c3)c2n1
InChIInChI=1S/C21H22ClN7/c1-15-27-20(25-12-5-4-11-24-19-9-2-3-10-23-19)18-14-26-29(21(18)28-15)17-8-6-7-16(22)13-17/h2-3,6-10,13-14H,4-5,11-12H2,1H3,(H,23,24)(H,25,27,28)
InChIKeyCGYCVOAPRIDTSD-UHFFFAOYSA-N
MW407.91 g/mol
LogP4.48
Rot. Bonds8

About N'-[1-(3-chlorophenyl)-6-methylpyrazolo[3,4-d]pyrimidin-4-yl]-N-pyridin-2-ylbutane-1,4-diamine

N'-[1-(3-chlorophenyl)-6-methylpyrazolo[3,4-d]pyrimidin-4-yl]-N-pyridin-2-ylbutane-1,4-diamine (PubChem CID 51134816) has the molecular formula C21H22ClN7 and a molecular weight of 407.91 g/mol. Its IUPAC name is N'-[1-(3-chlorophenyl)-6-methylpyrazolo[3,4-d]pyrimidin-4-yl]-N-pyridin-2-ylbutane-1,4-diamine.

Molecular Properties

Compound NameN'-[1-(3-chlorophenyl)-6-methylpyrazolo[3,4-d]pyrimidin-4-yl]-N-pyridin-2-ylbutane-1,4-diamine
PubChem CID51134816
Molecular FormulaC21H22ClN7
Molecular Weight407.91 g/mol
Exact Mass407.16
IUPAC NameN'-[1-(3-chlorophenyl)-6-methylpyrazolo[3,4-d]pyrimidin-4-yl]-N-pyridin-2-ylbutane-1,4-diamine
SMILESCc1nc(NCCCCNc2ccccn2)c2cnn(-c3cccc(Cl)c3)c2n1
InChIInChI=1S/C21H22ClN7/c1-15-27-20(25-12-5-4-11-24-19-9-2-3-10-23-19)18-14-26-29(21(18)28-15)17-8-6-7-16(22)13-17/h2-3,6-10,13-14H,4-5,11-12H2,1H3,(H,23,24)(H,25,27,28)
InChIKeyCGYCVOAPRIDTSD-UHFFFAOYSA-N
XLogP4.48
TPSA80.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.91
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[1-(3-chlorophenyl)-6-methylpyrazolo[3,4-d]pyrimidin-4-yl]-N-pyridin-2-ylbutane-1,4-diamine?
The IUPAC name of N'-[1-(3-chlorophenyl)-6-methylpyrazolo[3,4-d]pyrimidin-4-yl]-N-pyridin-2-ylbutane-1,4-diamine (CID 51134816) is N'-[1-(3-chlorophenyl)-6-methylpyrazolo[3,4-d]pyrimidin-4-yl]-N-pyridin-2-ylbutane-1,4-diamine.
What is the SMILES notation for N'-[1-(3-chlorophenyl)-6-methylpyrazolo[3,4-d]pyrimidin-4-yl]-N-pyridin-2-ylbutane-1,4-diamine?
The canonical SMILES for N'-[1-(3-chlorophenyl)-6-methylpyrazolo[3,4-d]pyrimidin-4-yl]-N-pyridin-2-ylbutane-1,4-diamine is Cc1nc(NCCCCNc2ccccn2)c2cnn(-c3cccc(Cl)c3)c2n1.
What is the InChIKey of N'-[1-(3-chlorophenyl)-6-methylpyrazolo[3,4-d]pyrimidin-4-yl]-N-pyridin-2-ylbutane-1,4-diamine?
The InChIKey is CGYCVOAPRIDTSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN7/c1-15-27-20(25-12-5-4-11-24-19-9-2-3-10-23-19)18-14-26-29(21(18)28-15)17-8-6-7-16(22)13-17/h2-3,6-10,13-14H,4-5,11-12H2,1H3,(H,23,24)(H,25,27,28).
What are the key properties of N'-[1-(3-chlorophenyl)-6-methylpyrazolo[3,4-d]pyrimidin-4-yl]-N-pyridin-2-ylbutane-1,4-diamine?
N'-[1-(3-chlorophenyl)-6-methylpyrazolo[3,4-d]pyrimidin-4-yl]-N-pyridin-2-ylbutane-1,4-diamine has a molecular weight of 407.91 g/mol, XLogP of 4.48, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-(3-chlorophenyl)-6-methylpyrazolo[3,4-d]pyrimidin-4-yl]-N-pyridin-2-ylbutane-1,4-diamine is sourced from PubChem (CID 51134816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).