N-[3-(dimethylamino)propyl]-4-[(E)-[[1-(6-methoxy-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-4-yl]hydrazinylidene]methyl]benzamide

C24H27N9O2 — CID 10254271

IUPACN-[3-(dimethylamino)propyl]-4-[(E)-[[1-(6-methoxy-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-4-yl]hydrazinylidene]methyl]benzamide
SMILESCOc1cccc(-n2ncc3c(N/N=C/c4ccc(C(=O)NCCCN(C)C)cc4)ncnc32)n1
InChIInChI=1S/C24H27N9O2/c1-32(2)13-5-12-25-24(34)18-10-8-17(9-11-18)14-28-31-22-19-15-29-33(23(19)27-16-26-22)20-6-4-7-21(30-20)35-3/h4,6-11,14-16H,5,12-13H2,1-3H3,(H,25,34)(H,26,27,31)/b28-14+
InChIKeyZFKBXHKPTLCEDB-CCVNUDIWSA-N
MW473.54 g/mol
LogP2.35
Rot. Bonds10

About N-[3-(dimethylamino)propyl]-4-[(E)-[[1-(6-methoxy-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-4-yl]hydrazinylidene]methyl]benzamide

N-[3-(dimethylamino)propyl]-4-[(E)-[[1-(6-methoxy-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-4-yl]hydrazinylidene]methyl]benzamide (PubChem CID 10254271) has the molecular formula C24H27N9O2 and a molecular weight of 473.54 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-4-[(E)-[[1-(6-methoxy-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-4-yl]hydrazinylidene]methyl]benzamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-4-[(E)-[[1-(6-methoxy-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-4-yl]hydrazinylidene]methyl]benzamide
PubChem CID10254271
Molecular FormulaC24H27N9O2
Molecular Weight473.54 g/mol
Exact Mass473.23
IUPAC NameN-[3-(dimethylamino)propyl]-4-[(E)-[[1-(6-methoxy-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-4-yl]hydrazinylidene]methyl]benzamide
SMILESCOc1cccc(-n2ncc3c(N/N=C/c4ccc(C(=O)NCCCN(C)C)cc4)ncnc32)n1
InChIInChI=1S/C24H27N9O2/c1-32(2)13-5-12-25-24(34)18-10-8-17(9-11-18)14-28-31-22-19-15-29-33(23(19)27-16-26-22)20-6-4-7-21(30-20)35-3/h4,6-11,14-16H,5,12-13H2,1-3H3,(H,25,34)(H,26,27,31)/b28-14+
InChIKeyZFKBXHKPTLCEDB-CCVNUDIWSA-N
XLogP2.35
TPSA122.45 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.54
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-4-[(E)-[[1-(6-methoxy-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-4-yl]hydrazinylidene]methyl]benzamide?
The IUPAC name of N-[3-(dimethylamino)propyl]-4-[(E)-[[1-(6-methoxy-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-4-yl]hydrazinylidene]methyl]benzamide (CID 10254271) is N-[3-(dimethylamino)propyl]-4-[(E)-[[1-(6-methoxy-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-4-yl]hydrazinylidene]methyl]benzamide.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-4-[(E)-[[1-(6-methoxy-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-4-yl]hydrazinylidene]methyl]benzamide?
The canonical SMILES for N-[3-(dimethylamino)propyl]-4-[(E)-[[1-(6-methoxy-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-4-yl]hydrazinylidene]methyl]benzamide is COc1cccc(-n2ncc3c(N/N=C/c4ccc(C(=O)NCCCN(C)C)cc4)ncnc32)n1.
What is the InChIKey of N-[3-(dimethylamino)propyl]-4-[(E)-[[1-(6-methoxy-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-4-yl]hydrazinylidene]methyl]benzamide?
The InChIKey is ZFKBXHKPTLCEDB-CCVNUDIWSA-N. The full InChI is InChI=1S/C24H27N9O2/c1-32(2)13-5-12-25-24(34)18-10-8-17(9-11-18)14-28-31-22-19-15-29-33(23(19)27-16-26-22)20-6-4-7-21(30-20)35-3/h4,6-11,14-16H,5,12-13H2,1-3H3,(H,25,34)(H,26,27,31)/b28-14+.
What are the key properties of N-[3-(dimethylamino)propyl]-4-[(E)-[[1-(6-methoxy-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-4-yl]hydrazinylidene]methyl]benzamide?
N-[3-(dimethylamino)propyl]-4-[(E)-[[1-(6-methoxy-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-4-yl]hydrazinylidene]methyl]benzamide has a molecular weight of 473.54 g/mol, XLogP of 2.35, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-4-[(E)-[[1-(6-methoxy-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-4-yl]hydrazinylidene]methyl]benzamide is sourced from PubChem (CID 10254271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).