N-(2-acetamidoethyl)-1-[3-amino-6-[4-(4-methylpiperazin-1-yl)phenyl]pyrazin-2-yl]pyrazole-4-carboxamide

C23H29N9O2 — CID 176895391

IUPACN-(2-acetamidoethyl)-1-[3-amino-6-[4-(4-methylpiperazin-1-yl)phenyl]pyrazin-2-yl]pyrazole-4-carboxamide
SMILESCC(=O)NCCNC(=O)c1cnn(-c2nc(-c3ccc(N4CCN(C)CC4)cc3)cnc2N)c1
InChIInChI=1S/C23H29N9O2/c1-16(33)25-7-8-26-23(34)18-13-28-32(15-18)22-21(24)27-14-20(29-22)17-3-5-19(6-4-17)31-11-9-30(2)10-12-31/h3-6,13-15H,7-12H2,1-2H3,(H2,24,27)(H,25,33)(H,26,34)
InChIKeyFFCUMSGVUIEDSK-UHFFFAOYSA-N
MW463.55 g/mol
LogP0.53
Rot. Bonds7

About N-(2-acetamidoethyl)-1-[3-amino-6-[4-(4-methylpiperazin-1-yl)phenyl]pyrazin-2-yl]pyrazole-4-carboxamide

N-(2-acetamidoethyl)-1-[3-amino-6-[4-(4-methylpiperazin-1-yl)phenyl]pyrazin-2-yl]pyrazole-4-carboxamide (PubChem CID 176895391) has the molecular formula C23H29N9O2 and a molecular weight of 463.55 g/mol. Its IUPAC name is N-(2-acetamidoethyl)-1-[3-amino-6-[4-(4-methylpiperazin-1-yl)phenyl]pyrazin-2-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(2-acetamidoethyl)-1-[3-amino-6-[4-(4-methylpiperazin-1-yl)phenyl]pyrazin-2-yl]pyrazole-4-carboxamide
PubChem CID176895391
Molecular FormulaC23H29N9O2
Molecular Weight463.55 g/mol
Exact Mass463.24
IUPAC NameN-(2-acetamidoethyl)-1-[3-amino-6-[4-(4-methylpiperazin-1-yl)phenyl]pyrazin-2-yl]pyrazole-4-carboxamide
SMILESCC(=O)NCCNC(=O)c1cnn(-c2nc(-c3ccc(N4CCN(C)CC4)cc3)cnc2N)c1
InChIInChI=1S/C23H29N9O2/c1-16(33)25-7-8-26-23(34)18-13-28-32(15-18)22-21(24)27-14-20(29-22)17-3-5-19(6-4-17)31-11-9-30(2)10-12-31/h3-6,13-15H,7-12H2,1-2H3,(H2,24,27)(H,25,33)(H,26,34)
InChIKeyFFCUMSGVUIEDSK-UHFFFAOYSA-N
XLogP0.53
TPSA134.30 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.55
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-(2-acetamidoethyl)-1-[3-amino-6-[4-(4-methylpiperazin-1-yl)phenyl]pyrazin-2-yl]pyrazole-4-carboxamide?
The IUPAC name of N-(2-acetamidoethyl)-1-[3-amino-6-[4-(4-methylpiperazin-1-yl)phenyl]pyrazin-2-yl]pyrazole-4-carboxamide (CID 176895391) is N-(2-acetamidoethyl)-1-[3-amino-6-[4-(4-methylpiperazin-1-yl)phenyl]pyrazin-2-yl]pyrazole-4-carboxamide.
What is the SMILES notation for N-(2-acetamidoethyl)-1-[3-amino-6-[4-(4-methylpiperazin-1-yl)phenyl]pyrazin-2-yl]pyrazole-4-carboxamide?
The canonical SMILES for N-(2-acetamidoethyl)-1-[3-amino-6-[4-(4-methylpiperazin-1-yl)phenyl]pyrazin-2-yl]pyrazole-4-carboxamide is CC(=O)NCCNC(=O)c1cnn(-c2nc(-c3ccc(N4CCN(C)CC4)cc3)cnc2N)c1.
What is the InChIKey of N-(2-acetamidoethyl)-1-[3-amino-6-[4-(4-methylpiperazin-1-yl)phenyl]pyrazin-2-yl]pyrazole-4-carboxamide?
The InChIKey is FFCUMSGVUIEDSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N9O2/c1-16(33)25-7-8-26-23(34)18-13-28-32(15-18)22-21(24)27-14-20(29-22)17-3-5-19(6-4-17)31-11-9-30(2)10-12-31/h3-6,13-15H,7-12H2,1-2H3,(H2,24,27)(H,25,33)(H,26,34).
What are the key properties of N-(2-acetamidoethyl)-1-[3-amino-6-[4-(4-methylpiperazin-1-yl)phenyl]pyrazin-2-yl]pyrazole-4-carboxamide?
N-(2-acetamidoethyl)-1-[3-amino-6-[4-(4-methylpiperazin-1-yl)phenyl]pyrazin-2-yl]pyrazole-4-carboxamide has a molecular weight of 463.55 g/mol, XLogP of 0.53, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetamidoethyl)-1-[3-amino-6-[4-(4-methylpiperazin-1-yl)phenyl]pyrazin-2-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 176895391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).