2-amino-N-[2-chloro-5-[1-[3-(4-methylpiperazin-1-yl)propyl]pyrazol-4-yl]phenyl]-1,3-oxazole-4-carboxamide

C21H26ClN7O2 — CID 135186864

IUPAC2-amino-N-[2-chloro-5-[1-[3-(4-methylpiperazin-1-yl)propyl]pyrazol-4-yl]phenyl]-1,3-oxazole-4-carboxamide
SMILESCN1CCN(CCCn2cc(-c3ccc(Cl)c(NC(=O)c4coc(N)n4)c3)cn2)CC1
InChIInChI=1S/C21H26ClN7O2/c1-27-7-9-28(10-8-27)5-2-6-29-13-16(12-24-29)15-3-4-17(22)18(11-15)25-20(30)19-14-31-21(23)26-19/h3-4,11-14H,2,5-10H2,1H3,(H2,23,26)(H,25,30)
InChIKeyFPYCTBSTQYPWLG-UHFFFAOYSA-N
MW443.94 g/mol
LogP2.66
Rot. Bonds7

About 2-amino-N-[2-chloro-5-[1-[3-(4-methylpiperazin-1-yl)propyl]pyrazol-4-yl]phenyl]-1,3-oxazole-4-carboxamide

2-amino-N-[2-chloro-5-[1-[3-(4-methylpiperazin-1-yl)propyl]pyrazol-4-yl]phenyl]-1,3-oxazole-4-carboxamide (PubChem CID 135186864) has the molecular formula C21H26ClN7O2 and a molecular weight of 443.94 g/mol. Its IUPAC name is 2-amino-N-[2-chloro-5-[1-[3-(4-methylpiperazin-1-yl)propyl]pyrazol-4-yl]phenyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-amino-N-[2-chloro-5-[1-[3-(4-methylpiperazin-1-yl)propyl]pyrazol-4-yl]phenyl]-1,3-oxazole-4-carboxamide
PubChem CID135186864
Molecular FormulaC21H26ClN7O2
Molecular Weight443.94 g/mol
Exact Mass443.18
IUPAC Name2-amino-N-[2-chloro-5-[1-[3-(4-methylpiperazin-1-yl)propyl]pyrazol-4-yl]phenyl]-1,3-oxazole-4-carboxamide
SMILESCN1CCN(CCCn2cc(-c3ccc(Cl)c(NC(=O)c4coc(N)n4)c3)cn2)CC1
InChIInChI=1S/C21H26ClN7O2/c1-27-7-9-28(10-8-27)5-2-6-29-13-16(12-24-29)15-3-4-17(22)18(11-15)25-20(30)19-14-31-21(23)26-19/h3-4,11-14H,2,5-10H2,1H3,(H2,23,26)(H,25,30)
InChIKeyFPYCTBSTQYPWLG-UHFFFAOYSA-N
XLogP2.66
TPSA105.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.94
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[2-chloro-5-[1-[3-(4-methylpiperazin-1-yl)propyl]pyrazol-4-yl]phenyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-amino-N-[2-chloro-5-[1-[3-(4-methylpiperazin-1-yl)propyl]pyrazol-4-yl]phenyl]-1,3-oxazole-4-carboxamide (CID 135186864) is 2-amino-N-[2-chloro-5-[1-[3-(4-methylpiperazin-1-yl)propyl]pyrazol-4-yl]phenyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-amino-N-[2-chloro-5-[1-[3-(4-methylpiperazin-1-yl)propyl]pyrazol-4-yl]phenyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-amino-N-[2-chloro-5-[1-[3-(4-methylpiperazin-1-yl)propyl]pyrazol-4-yl]phenyl]-1,3-oxazole-4-carboxamide is CN1CCN(CCCn2cc(-c3ccc(Cl)c(NC(=O)c4coc(N)n4)c3)cn2)CC1.
What is the InChIKey of 2-amino-N-[2-chloro-5-[1-[3-(4-methylpiperazin-1-yl)propyl]pyrazol-4-yl]phenyl]-1,3-oxazole-4-carboxamide?
The InChIKey is FPYCTBSTQYPWLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN7O2/c1-27-7-9-28(10-8-27)5-2-6-29-13-16(12-24-29)15-3-4-17(22)18(11-15)25-20(30)19-14-31-21(23)26-19/h3-4,11-14H,2,5-10H2,1H3,(H2,23,26)(H,25,30).
What are the key properties of 2-amino-N-[2-chloro-5-[1-[3-(4-methylpiperazin-1-yl)propyl]pyrazol-4-yl]phenyl]-1,3-oxazole-4-carboxamide?
2-amino-N-[2-chloro-5-[1-[3-(4-methylpiperazin-1-yl)propyl]pyrazol-4-yl]phenyl]-1,3-oxazole-4-carboxamide has a molecular weight of 443.94 g/mol, XLogP of 2.66, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[2-chloro-5-[1-[3-(4-methylpiperazin-1-yl)propyl]pyrazol-4-yl]phenyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 135186864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).