N-[4-[3-amino-6-(6-imidazol-1-yl-2-pyridinyl)pyrazin-2-yl]phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide

C30H25N9O2 — CID 90257029

IUPACN-[4-[3-amino-6-(6-imidazol-1-yl-2-pyridinyl)pyrazin-2-yl]phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide
SMILESCc1c(C(=O)Nc2ccc(-c3nc(-c4cccc(-n5ccnc5)n4)cnc3N)cc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C30H25N9O2/c1-19-26(30(41)39(37(19)2)22-7-4-3-5-8-22)29(40)34-21-13-11-20(12-14-21)27-28(31)33-17-24(36-27)23-9-6-10-25(35-23)38-16-15-32-18-38/h3-18H,1-2H3,(H2,31,33)(H,34,40)
InChIKeyXAPMYBBMOIUCLN-UHFFFAOYSA-N
MW543.59 g/mol
LogP4.02
Rot. Bonds6

About N-[4-[3-amino-6-(6-imidazol-1-yl-2-pyridinyl)pyrazin-2-yl]phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide

N-[4-[3-amino-6-(6-imidazol-1-yl-2-pyridinyl)pyrazin-2-yl]phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide (PubChem CID 90257029) has the molecular formula C30H25N9O2 and a molecular weight of 543.59 g/mol. Its IUPAC name is N-[4-[3-amino-6-(6-imidazol-1-yl-2-pyridinyl)pyrazin-2-yl]phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-[3-amino-6-(6-imidazol-1-yl-2-pyridinyl)pyrazin-2-yl]phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide
PubChem CID90257029
Molecular FormulaC30H25N9O2
Molecular Weight543.59 g/mol
Exact Mass543.21
IUPAC NameN-[4-[3-amino-6-(6-imidazol-1-yl-2-pyridinyl)pyrazin-2-yl]phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide
SMILESCc1c(C(=O)Nc2ccc(-c3nc(-c4cccc(-n5ccnc5)n4)cnc3N)cc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C30H25N9O2/c1-19-26(30(41)39(37(19)2)22-7-4-3-5-8-22)29(40)34-21-13-11-20(12-14-21)27-28(31)33-17-24(36-27)23-9-6-10-25(35-23)38-16-15-32-18-38/h3-18H,1-2H3,(H2,31,33)(H,34,40)
InChIKeyXAPMYBBMOIUCLN-UHFFFAOYSA-N
XLogP4.02
TPSA138.54 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.59
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-amino-6-(6-imidazol-1-yl-2-pyridinyl)pyrazin-2-yl]phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide?
The IUPAC name of N-[4-[3-amino-6-(6-imidazol-1-yl-2-pyridinyl)pyrazin-2-yl]phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide (CID 90257029) is N-[4-[3-amino-6-(6-imidazol-1-yl-2-pyridinyl)pyrazin-2-yl]phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide.
What is the SMILES notation for N-[4-[3-amino-6-(6-imidazol-1-yl-2-pyridinyl)pyrazin-2-yl]phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide?
The canonical SMILES for N-[4-[3-amino-6-(6-imidazol-1-yl-2-pyridinyl)pyrazin-2-yl]phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide is Cc1c(C(=O)Nc2ccc(-c3nc(-c4cccc(-n5ccnc5)n4)cnc3N)cc2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of N-[4-[3-amino-6-(6-imidazol-1-yl-2-pyridinyl)pyrazin-2-yl]phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide?
The InChIKey is XAPMYBBMOIUCLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N9O2/c1-19-26(30(41)39(37(19)2)22-7-4-3-5-8-22)29(40)34-21-13-11-20(12-14-21)27-28(31)33-17-24(36-27)23-9-6-10-25(35-23)38-16-15-32-18-38/h3-18H,1-2H3,(H2,31,33)(H,34,40).
What are the key properties of N-[4-[3-amino-6-(6-imidazol-1-yl-2-pyridinyl)pyrazin-2-yl]phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide?
N-[4-[3-amino-6-(6-imidazol-1-yl-2-pyridinyl)pyrazin-2-yl]phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide has a molecular weight of 543.59 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-amino-6-(6-imidazol-1-yl-2-pyridinyl)pyrazin-2-yl]phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 90257029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).