N-[4-[2-[(4-methylpiperazin-1-yl)methyl]-5-[(5-methyl-1H-pyrazol-3-yl)amino]imidazo[1,2-c]pyrimidin-7-yl]sulfanylphenyl]cyclopropanecarboxamide

C26H31N9OS — CID 59298925

IUPACN-[4-[2-[(4-methylpiperazin-1-yl)methyl]-5-[(5-methyl-1H-pyrazol-3-yl)amino]imidazo[1,2-c]pyrimidin-7-yl]sulfanylphenyl]cyclopropanecarboxamide
SMILESCc1cc(Nc2nc(Sc3ccc(NC(=O)C4CC4)cc3)cc3nc(CN4CCN(C)CC4)cn23)n[nH]1
InChIInChI=1S/C26H31N9OS/c1-17-13-22(32-31-17)29-26-30-24(37-21-7-5-19(6-8-21)28-25(36)18-3-4-18)14-23-27-20(16-35(23)26)15-34-11-9-33(2)10-12-34/h5-8,13-14,16,18H,3-4,9-12,15H2,1-2H3,(H,28,36)(H2,29,30,31,32)
InChIKeyAXIIAPQWWPLPEU-UHFFFAOYSA-N
MW517.66 g/mol
LogP3.75
Rot. Bonds8

About N-[4-[2-[(4-methylpiperazin-1-yl)methyl]-5-[(5-methyl-1H-pyrazol-3-yl)amino]imidazo[1,2-c]pyrimidin-7-yl]sulfanylphenyl]cyclopropanecarboxamide

N-[4-[2-[(4-methylpiperazin-1-yl)methyl]-5-[(5-methyl-1H-pyrazol-3-yl)amino]imidazo[1,2-c]pyrimidin-7-yl]sulfanylphenyl]cyclopropanecarboxamide (PubChem CID 59298925) has the molecular formula C26H31N9OS and a molecular weight of 517.66 g/mol. Its IUPAC name is N-[4-[2-[(4-methylpiperazin-1-yl)methyl]-5-[(5-methyl-1H-pyrazol-3-yl)amino]imidazo[1,2-c]pyrimidin-7-yl]sulfanylphenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-[2-[(4-methylpiperazin-1-yl)methyl]-5-[(5-methyl-1H-pyrazol-3-yl)amino]imidazo[1,2-c]pyrimidin-7-yl]sulfanylphenyl]cyclopropanecarboxamide
PubChem CID59298925
Molecular FormulaC26H31N9OS
Molecular Weight517.66 g/mol
Exact Mass517.24
IUPAC NameN-[4-[2-[(4-methylpiperazin-1-yl)methyl]-5-[(5-methyl-1H-pyrazol-3-yl)amino]imidazo[1,2-c]pyrimidin-7-yl]sulfanylphenyl]cyclopropanecarboxamide
SMILESCc1cc(Nc2nc(Sc3ccc(NC(=O)C4CC4)cc3)cc3nc(CN4CCN(C)CC4)cn23)n[nH]1
InChIInChI=1S/C26H31N9OS/c1-17-13-22(32-31-17)29-26-30-24(37-21-7-5-19(6-8-21)28-25(36)18-3-4-18)14-23-27-20(16-35(23)26)15-34-11-9-33(2)10-12-34/h5-8,13-14,16,18H,3-4,9-12,15H2,1-2H3,(H,28,36)(H2,29,30,31,32)
InChIKeyAXIIAPQWWPLPEU-UHFFFAOYSA-N
XLogP3.75
TPSA106.48 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.66
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[(4-methylpiperazin-1-yl)methyl]-5-[(5-methyl-1H-pyrazol-3-yl)amino]imidazo[1,2-c]pyrimidin-7-yl]sulfanylphenyl]cyclopropanecarboxamide?
The IUPAC name of N-[4-[2-[(4-methylpiperazin-1-yl)methyl]-5-[(5-methyl-1H-pyrazol-3-yl)amino]imidazo[1,2-c]pyrimidin-7-yl]sulfanylphenyl]cyclopropanecarboxamide (CID 59298925) is N-[4-[2-[(4-methylpiperazin-1-yl)methyl]-5-[(5-methyl-1H-pyrazol-3-yl)amino]imidazo[1,2-c]pyrimidin-7-yl]sulfanylphenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-[2-[(4-methylpiperazin-1-yl)methyl]-5-[(5-methyl-1H-pyrazol-3-yl)amino]imidazo[1,2-c]pyrimidin-7-yl]sulfanylphenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-[2-[(4-methylpiperazin-1-yl)methyl]-5-[(5-methyl-1H-pyrazol-3-yl)amino]imidazo[1,2-c]pyrimidin-7-yl]sulfanylphenyl]cyclopropanecarboxamide is Cc1cc(Nc2nc(Sc3ccc(NC(=O)C4CC4)cc3)cc3nc(CN4CCN(C)CC4)cn23)n[nH]1.
What is the InChIKey of N-[4-[2-[(4-methylpiperazin-1-yl)methyl]-5-[(5-methyl-1H-pyrazol-3-yl)amino]imidazo[1,2-c]pyrimidin-7-yl]sulfanylphenyl]cyclopropanecarboxamide?
The InChIKey is AXIIAPQWWPLPEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N9OS/c1-17-13-22(32-31-17)29-26-30-24(37-21-7-5-19(6-8-21)28-25(36)18-3-4-18)14-23-27-20(16-35(23)26)15-34-11-9-33(2)10-12-34/h5-8,13-14,16,18H,3-4,9-12,15H2,1-2H3,(H,28,36)(H2,29,30,31,32).
What are the key properties of N-[4-[2-[(4-methylpiperazin-1-yl)methyl]-5-[(5-methyl-1H-pyrazol-3-yl)amino]imidazo[1,2-c]pyrimidin-7-yl]sulfanylphenyl]cyclopropanecarboxamide?
N-[4-[2-[(4-methylpiperazin-1-yl)methyl]-5-[(5-methyl-1H-pyrazol-3-yl)amino]imidazo[1,2-c]pyrimidin-7-yl]sulfanylphenyl]cyclopropanecarboxamide has a molecular weight of 517.66 g/mol, XLogP of 3.75, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[(4-methylpiperazin-1-yl)methyl]-5-[(5-methyl-1H-pyrazol-3-yl)amino]imidazo[1,2-c]pyrimidin-7-yl]sulfanylphenyl]cyclopropanecarboxamide is sourced from PubChem (CID 59298925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).